Memorandum for the band calculation [Japanese][Top]

Content
Method
Basic
Technic
Practice
Out of opinion

This is a MEMORANDUM for the electronic structure calculation. References of every item dose not mean the original paper.

Method

Orbital Free Method: S. Watson, B. J. Jesson, E. A. Carter and P. A. Madden, Europhys. Lett., 41(1), 37(1998)
J. A. Anta, B. J. Jesson and P. A. Madden, Phys. Rev. B58, 6124(1998)
B. Zhou, V. L. Ligneres and E. A. Carter, J. Chem. Phys., Vol. 122, No. 4, 044103(2005)[Improving][Covalent]
D. J. Gonzalez, L. E. Gonzalez and M. J. Stott, Phys. Rev. Lett., Vol. 94, No. 7, 077801(2005)[Liquid-vapor interface][Liquid binary alloy][OF-AIMD]
J. Chai and J. D. Weeks, Phys. Rev. B75, 205122(2007)[Orbital-free DFT][Kinetic potential][Ab initio local PS]
G. Ho, M. T. Ong, K. J. Casperson and E. A. Carter, Phys. Chem. Chem. Phys., 9, 4951(2007)[Energetics][Kinetics][Vacancy diffusion and aggregation][Shocked][OF-DFT]
C. Huang and E. A. Carter, Phys. Chem. Chem. Phys., 10, 7109(2008)[Transferable local PS]
C. Huang and E. A. Carter, Phys. Rev. B81, 045206(2010)[Nonlocal orbital-free kinetic energy DF][Semiconductor]
J. Lehtomäki, I. Makkonen, M. A. Caro, A. Harju1 and O. Lopez-Acevedo, J. Chem. Phys. 141, 234102(2014)[Orbital-free density functional theory][Implementation][Projector augmented-wave method]
W. Mi, X. Shao, C. Su, Y. Zhou, S. Zhang, Q. Li, H. Wang, L. Zhang, M. Miao, Y. Wang, Y. Ma, Computer Physics Communications 200, 87(2016)[ATLAS][Real-space finite-difference implementation]
FP-DSUM: first principles (FP) calculation with a mesoscopic-scale disclination-strucuture units model (DSUM), O. A. Shenderova, D. W. Brenner, A. A. Nazaroy, A. E. Romanov and L. H. Yang, Phys. Rev. B57, R3181(1998), Multiscale modeling approach
Density-functional-theory-based local quasicontinum method: M. Fago, R. L. Hayes, E. A. Carter and M. Oritz, Phys. Rev. B70, 100102(R)(2004)[Prediction][Dislocation nucleation][Multiscale material model]
Projector augmented wave method: N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett and R. B. Dunning, Phys. Rev. B57, 11827(1998)
FLASTO: Full-Potential Linearized augmented Slater-type orbital method, R. E. Watoson and M. Weinert, Phys. Rev. B58, 5981(1998)
Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme: K. Koepernik and H. Eschrig, Phys. Rev. B59, 1743(1999)
Augmented Fourier component method: E. E. Krasovskii, F. Starrost and W. Schattke, Phys. Rev. B59, 10504(1999)
Third generation LMTO : R. W. Tank and C. Arcangeli, phys. stat. sol. (b)217, 89(2000)
CASSCF-MD(AIMD) : R. L. Hayes, E. Fattal, N. Govind and E. A. Carter, J. Am. Chem. Soc. 123, 641(2001)
revGPM(revised global parametrization method) : B. Magyari-Köpe, L. Vitos, B. Johansson and J. Kollar, Phys. Rev. B66, 092103(2002)[Origin of octahedral tilting]
Real-Space Order-N Electronic Structure Calculation: K. Varga, Z. Zhang and S. T. Pantelides, Phys. Rev. Lett., Vol. 93, No. 17, 176403(2004)[Lagrange function][Powerful basis sets]
First-Principles Recursion-Transfer-Matrix method(RTM): M. Tsukada, K. Tagami, K. Hirose and N. Kobayashi, Journal of the Physical Society of Japan, Vol. 74, No. 4, 1079(2005)[Quantum conductance][Molecular bridge]
Augmented space recursion(ASR): K. K. Saha, A. Mookerjee and O. Jepsen, Phys. Rev. B71, 094207(2005)[Random binary alloy][Agumented space formulation]

Basic

Bethe-Salpeter equation : First principles calculations for a two electron wave function.
Reference: K. Hannewald, S. Glutsch and F. Bechstedt, Phys. Rev. B62, 4519(2000)[Photoluminescence]
Related: L. X. Benedict, Phys. Rev. B66, 193105(2002)[Electron-hole interaction][Screening in the exchange term]
PBE : J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865(1996) : 78, 1396(1997)
GGA : C. Adamo and V. Barone, "Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW methods", J. Chem. Phys. 108 (2), 664(1998)
GGA2 : J. Perdew, M. Ernzerhof, A. Zupan and K. Burke, "Nonlocality of the density functional for exchange and correlation: Physical origins and chemical consequences", J. Chem. Phys. 108, 1522(1998)
New GGA : A. D. Boese, N. L. Doltsinis, N. C. Handy and M. Sprik, J. Chem. Phys., Vol. 112, No. 4, 1670(2000)
Reparametrization of a meta-GGA : Y. Zhang and D. R. Salahub, Chemical Physics Letters 436, 394(2007)[Improved descriptions of van der Waals interactions]
New parametrization (GGA) : A. D. Boese and N. C. Handy, J. Chem. Phys., Vol. 114, No. 13, 5497(2001)
meta-GGA: C. Adamo, J. Chem. Phys., Vol. 112, No. 6, 2643(2000)[Thermochemistry][Kinetic energy density dependent EX]
J. P. Perdew, J. Tao, V. N. Staroverov and G. Scuseria, J. Chem. Phys., Vol. 120, No. 15, 6898(2004)[Realistic nonempirical DF]
L. A. Constantin, J. P. Perdew and J. Tao, Phys. Rev. B73, 205104(2006)[EX hole][Jellium surface energy]
J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, G. I. Csonka and V. N. Staroverov, Philosophical Magazine, Vol. 87, No. 7, 1071(2007)[Non-empirical construction][Performance]
Revised PBE: Y.Zhang and W. Yang, Phys. Rev. Lett., Vol. 80, 890(1998)
B. Hammer, L. B. Hansen and J. K. Norskov, Phys. Rev. B59, 7413(1999)[Revised PBE]
The PBE0 model: C. Adamo and V. Barone, J. Chem. Phys., Vol. 110, No. 13, 6158(1999)
C. Adamo, M. Cossi, G. Scalmani and V. Barone, Chemical Physics Letters 307, 265(1999)[Polarizability]
Modified PBE: C. Adamo, J. Chem. Phys., Vol. 116, No. 14, 5933(2002)[Physically motivated][Improved performance]
Extended PBE: X. Xu and W. A. Goddard III, J. Chem. Phys., Vol. 121, No. 9, 4068(2004)[Improved accuracy][Thermodynamic][Molecular system]
PBE alpha functional: G. K. H. Madsen, Phys. Rev. B75, 195108(2007)
Kinetic energy density dependent approximation: M. Ernzerhof and G. E. Scuseria, J. Chem. Phys., Vol. 111, No. 3, 911(1999)[Local Tau Approximation(LTA)]
Full-potential GGA: D. M. Bylander and L. Kleinman, Phys. Rev. B59, 6278(1999)
More accurate GGA: Z. Wu and R. E. Cohen, Phys. Rev. B73, 235116(2006)[Solid]
F. Tran, R. Laskowski, P. Blaha and K. Schwarz, Phys. Rev. B75, 115131(2007)@Performance on molecules, surfaces and solids][Wu-Cohen GGA][Exchange-correlation energy functional]
MGGA: J. Tao, J. Chem. Phys., Vol. 116, No. 6, 2335(2002)[Hybrid exchange-correlation functional]
Nonempirical Meta-GGA: J. Tao and J. P. Perdew, Phys. Rev. Lett., Vol. 91, No. 14, 146401(2003)[Climbing DF ladder][Designed]
Metageneralized GGA: I. D. Prodan, G. E. Scuseria and R. L. Martin, Phys, Rev. B73, 045104(2006)[Assessment][Screened Coulomb hybrid DF]
TPSS meta-GGA: Y. Kanai, X. Wang, A. Selloni and R. Car, J. Chem. Phys., Vol. 125, No. 23, 234104(2006)[Exchange-correlation functional][Transition state][Reaction barrier]
Semiempirical GGA: T. W. Keal and D. J. Tozer, J. Chem. Phys., Vol. 121, No. 12, 5654(2004)
Nonequivalence: A. E. Mattsson, et. al., Phys. Rev. B73, 195123(2006)[PBE][PW91]
Hybrid functional approach: C. Franchini, et. al., Phys. Rev. B72, 045132(2005)[VASP-PAW]
Hybrid LDA: M. M. Korshunov, et. al., Phys. Rev. B72, 165104(2005)[Generalized TB][Strongly correlated electron]
Hybrid exchange-correlation functional: A. Nakata, Y. Imamura and H. Nakai, J. Chem. Phys., Vol. 125, No. 6, 064109(2006)[Core, valence and Rydberg excitations][Core-valence-Rydberg B3LYP]
Reliability of Hybrid Functionals: M. Jain, J. R. Chelikowsky and S. G. Louie, Phys. Rev. Lett., Vol. 107, No. 21, 216806(2011)[Predicting band gaps]
Beyond LDA : K. Burke, J. P. Perdew and M. Ernzerhof, J. Chem. Phys., Vol. 109, No. 10, 3760(1998)
B97,B97-1,HCTH,HCTH-A : F. A. Hamprecht, A. J. Cohen, D. J. Tozer and N. C. Handy, J. Chem. Phys., Vol. 109, No. 15, 6264
Influence of Electronic Correlation : P. Baranek and J. Schamps, J. Phys. Chem. B, 103, 2601(1999)
Relation of (real, reciprocal)-space wave function,charge density, Compton profile, Structure factor, Momentum density
Square of absolute values of the real-space wave function is the charge density.
Auto correlation of the real-space wave function is the B function(Modified "Compton profile" to "B function").
Fourier transformation of the real-space wave function is the reciprocal-space wave function.(Thank you Dr. Rajendra for suggestion)
Fourier transformation of the charge density is the structure factor.
Inverse Fourier transformation of the structure factor is the charge density.
(The result of check): The author replaces "The Compton profile" to "The B function"(Thank you Dr. Rajendra for suggestion).
Fourier transformation of the B function is the momentum density.
Inverse Fourier transformation of the momentum density is the B function.
Inverse Fourier transformation of the reciprocal-space wave function is the real-space wave function.
Auto correlation of the reciprocal-space wave function is the structure factor.
Square of absolute values of the reciprocal-space wave function is the momentum density.
B function:B(r)
Square of absolute values : P(r) = |phi(r)|2
Auto correlation : B(r) = int{phi*(r)phi(r+r')dr'}, int:Integration, (this is not convolution!).
Dynamic mean-field density functional approach : N. M. Maurits, A. V. Zvelindovsky and J. G. E. M. Fraaije, J. Chem. Phys. 108(6), 2638(1998)
Origin of conductance quantization : I. P. Batra, Surface Science 395, 43(1998)
Tunneling conductance : H. Ishida, D. Wortmann and T. Ohwaki, Phys. Rev. B70, 085409(2004)
New quantum transition state theory : E. Pollak and J.-L. Liao, J. Chem. Phys., Vol. 108, No. 7, 2733(1998)
Hyperplanar transition state theory : G. H. Johannesson and H. Jonsson, J. Chem. Phys., Vol. 115, No. 21, 9644(2001)[Optimization]
ECP: Energy-Consistent Pseudopotential
Effective Core Potential(NWChem)
Effective Core Potential (derived from Troullier-Martins PS): A. Alkauskas, A. Baratoff and C. Bruder, J. Phys. Chem. A, 108, 6863(2004)[Response function basis set]
Effective Group Potential(EGP): R. Poteau, I. Ortega, F. Alary, A. R. Solis, Jean-Claude Barthelat and Jean-Pierre Daudey, J, Phys. Chem. A, 105, 198(2001)[1][Method]
R. Poteau, F. Alary, H. A. El Makarim, Jean-Louis Heully, Jean-Claude Barthelat and Jean-Pierre Daudey, J, Phys. Chem. A, 105, 206(2001)[2][Extraction][Transferability][Chemical group][Covalent][Donner][Acceptor][Bond]
LDA++ : A. I. Lichtenstain and M. I. Katsnelson, Phys. Rev. B57, 6884(1998)
LDA+U : H. Sawada, Y. Morikawa, K. Terakura and N. Hamada, Phys. Rev. B56, 12154(1997),
(Original):A. I. Liechtenstein, V. I. Anisimov and J. Zaanen, Phys. Rev. B52, R5467(1995)
Vlasov-LDA : A. Domps, P.-G. Reinhard and E. Suraud, Phys. Rev. Lett., Vol. 81, No. 25, 5524(1998)[TDLDA]
Time-Dependent Density-Functional Theory-Response Theory:TD-DFRT : P. Boulet, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, J. Weber and G. Zuber, J. Phys. Chem. A, 105, 885(2001)[Absorption spectra][delta-SCF]
Time-Dependent Discrete variable representation: TDDVR : B. Barkakaty and S. Adhikari, J. Chem. Phys., Vol. 118, No. 12, 5302(2003)[Tunneling problem]
Thermal density functional theory : M. G. Grigorov, J. Weber, N. Vulliermet, H. Chermette and J. M. J. Tronchet, J. Chem. Phys., Vol. 108, No. 21, 8790(1998)
Time-Dependent Thermal TRansport Theory : R. Biele, R. D'Agosta and A. Rubio, Phys. Rev. Lett., Vol. 115, No. 5, 056801(2015)
Density-functional perturbation theory : A. Debernardi, Phys. Rev. B57, 12847(1998)
Generalized variational density functional perturbation theory : A. Putrino, D. Sebastiani and M. Parrinello, J. Chem. Phys., Vol. 113, No. 17, 7102(2000)[CPMD]
Density functional perturbation orbital theory : D. Seo, J. Chem. Phys., Vol. 125, No. 15, 154105(2006)[Spin polarization]
Metric tensor formulation of strain : D. R. Hamann, X. Wu, K. M. Rabe and D. Vanderbilt, Phys. Rev. B71, 035117(2005)[DFPT]
Real space pseudopotential approach : E. S. Kadantsev and M. J. Stott, Phys. Rev. B71, 045104(2005)[DFPT][Vibrational frequency]
Many-body perturbation theory : B. Farid, Philosophical Magagine Letters, Vol. 79, No. 8, 581(1999)
Relativistic Many-Body Perturbation Theory (RMBPT): P. Indelicato, E. Lindroth and J. P. Desclaux, Phys. Rev. Lett., Vol. 94, No. 2, 013002(2005)[Nonrelativistic limit][Dirac-Fock code][Brillouin configuration]
Extended Koopmans's theorem : p15298, P. R. C. Kent, R. Q. Hood, M. D. Towler, R. J. Needs and G. Rajagopal, Phys. Rev. B57, 15293(1998)
E. E. Krasovskii, Phys. Rev. B56, 12866(1997)
Koopmans' theorem for disordered quantum dots : P. N. Walker, G. Montambaux and Y. Gefen, Phys. Rev. B60, 2541(1999)
Large quantum dots : H. Jiang, H. U. Baranger and W. Yang, Phys. Rev. B68, 165337(2003)[DFT simulation]
Grid-free density functional theory : K. R. Glaesemann and M. S. Gordon, J. Chem. Phys., Vol. 108, No. 24, 9959(1998)
S. Varga, J. Phys. Chem., Vol. 127, No. 11, 114108(2007)[Grid-free DF][Periodic]
LAP functional : H. A. Duarte, E. Proynov and D. R. Salahub, J. Chem. Phys., Vol. 109, No. 1, 26(1998), Reference: E. Proynov, E. Ruiz, A. Vela and D. R. Salahub, Int. J. Quantum Chem. 29, 61(1995)
Density-Functional Theory for Superconductors : Section II(p1026), B. L. Gyorffy, Z. Szotek, W. M. Temmerman, O. K. Andersen and O. Jepsen, Phys. Rev. B58, 1025(1998)
Ab initio theory of superconductivity. I. : M. Lüders, et. al., Phys. Rev. B72, 024545(2005)[DF formalism][Approximate functional]
Ab initio theory of superconductivity. II. : M. A. L. Marques, et. al., Phys. Rev. B72, 024546(2005)[Application][Elemental metal]
Superconducting Properties from first principles : A. Floris, et. al., Phys. Rev. Lett., Vol. 94, No. 3, 037004(2005)
Magnetic-field-induced superconductivity : K. Capelle, Phys. Rev B65, 100515(R)(2002)[Exchange-correlation effect]
Anisotropic Eliashberg Theory : H. J. Choi, M. L. Cohen and S. G. Louie, Phys. Rev. B73, 104520(2006)[Two-band model][Superconducting]
Maximum phonon-mediated superconducting transition temperature : J. E. Moussa and M. L. Cohen, Phys. Rev. B74, 094520(2006)[Two bands]
Semi-infinite crystals : W. Hummel and H. Bross, Phys. Rev. B58, 1620(1998)
Constrained density-functional theory : H. Meider and M. Springborg, J. Phys.: Condens. Matter 10, 6953(1998)
Electron transfer parameters : Q. Wu and T. V. Voorhis, J. Phys. Chem. A, 110, 9212(2006)[Direct calculation][Constrained DFT][Marcus theory]
A new relativistic theory : T. Nakajima and K. Hirao, Chemical Physics Letters 302, 383(1999)
T. Nakajima, T. Suzumura and K. Hirao, Chemical Physics Letters 304, 271(1999)
Exact relativistic electronic Hamiltonian : M. Filatov and D. Cremer, J. Chem. Phys., Vol. 119, No. 22, 11526(2003)[Representation][Regular approximation]
Relativistic density functional theory : H. M. Quiney and P. Belanzoni, J. Chem. Phys., Vol. 117, No. 12, 5550(2002)[Gaussian basis sets]
Relativistic density-functional theory : Chung-Yuan Ren, Horng-Tay Jeng and Chen-Shiung Hsue, Phys. Rev. B66, 125105(2002)[Interconfigurational energy][2rd and 3rd transition-metal rows]
Relativistic Density Functional Calculation for Pt 2 : J. Anton, T. Jacob, B. Fricke and E. Engel, Phys. Rev. Lett., Vol. 89, No. 21, 213001(2002)
Relativistic correction : A. Crepieux and P. Bruno, Phys. Rev. B64, 094434(2001)
Two-spinor fully relativistic FEM: O. Kullie, D. Kolb and A. Rutkowski, Chemical Physics Letters 383, 215(2004)[Two-center Coulomb problem]
Excited state : E. R. Bittner and D. S. Kosov, J. Chem. Phys., Vol. 110, No. 14, 6645(1999)[RPA][Hellmann-Feynman forces for excited states]
I. Hamada, Journal of the Physical Society of Japan, Vol. 82, No. 10, 105002(2013)[Hellmann-Feynman force][DFT+U][Ultrasoft pseudopotential]
Multiresolution analysis : T. A. Arias, Review of Modern Physics, Vol. 71, No. 1, 267(1999)[Wavelet]
[Wavelet]:K. Cho, T. A. Arias, J. D. Joannopoulos and P. K. Lam, Phys. Rev. Lett., Vol. 71, No. 12, 1808(1993)
[Wavelet]:S. Han, K. Cho and J. Ihm, Phys. Rev. B60, 1437(1999)[AE-DF]
Wavelet approximation : Heinz-Jürgen Flad, W. Hackbusch, D. Kolb and R. Schneider, J. Chem. Phys., Vol. 116, No. 22, 964(2002)[Correlated wave function][Basic]
H. Luo, D. Kolb, Heinz-Jürgen Flad, W. Hackbusch, T. Koprucki, J. Chem. Phys., Vol. 117, No. 8, 3625(2002)[Hyperbolic wavelet][Adaptive approximation]
Colle-Salvetti-type correlation functional : T. Tsuneda, T. Suzumura and K. Hirao, J. Chem. Phys., Vol. 110, No. 22, 10664(1999)
Force(FP-LMTO) : M. Springborg and A. Pohl, J. Phys.: Condens. Matter 11, 7243(1999)
Wind force : P. J. Rous and D. N. Bly, Phys. Rev. B62, 8478(2000)[Adatom electromigration][Heterogeneous surface]
Current-induced force(FP-LMTO) : T. N. Todorov, J. Hoekstra and A. P. Sutton, Philosophical Magazine B, Vol. 80, No. 3, 421(2000)[Atomic-scale][Conductor]
Nanoscale conductor : M. Di Ventra and N. D. Lang, Phys. Rev. B65, 045402(2002)[Transport][Current]
Field Emission Current : Y. Gohda, Y. Nakamura, K. Watanabe and S. Watanabe, Phys. Rev. Lett., Vol. 85, No. 8, 1750(2000)[Self-consistent DF]
Ring currents : A. Ligabue, A. Soncini and P. Lazzeretti, J. AM. CHEM. SOC., Vol. 124, No. 9, 2008(2002)[Leap-frog effect][Benzene]
Nonequilibrium electron transport : M. Brandbyge, J. Mozos, P. Ordejon, J. Taylor and K. Stokbro, Phys. Rev. B65, 165401(2002)[DFT]
Quantum transport calculations : Z. Yang, A. Tackett and M. Di Ventra, Phys. Rev. B66, 041405(2002)[Variational][Nonvariational]
Quantum transport : C. Verdozzi, G. Stefanucci and C. Almbladh, Phys. Rev. Lett., Vol. 97, No. 4, 046603(2006)[Classical nuclear motion]
Correlated electron transport : P. Delaney and J. C. Greer, Phys. Rev. Lett., Vol. 93, No. 3, 036805(2004)[Molecular electronics]
Geminal functional theory : D. A. Mazziotti, J. Chem. Phys., Vol. 112, No. 23, 10125(2000)[Density matrix]
Aufbau Ansatz : B. C. Rinderspacher and P. R. Schreiner, J. Chem. Phys., Vol. 123, No. 21, 214104(2005)[Geminal functional theory]
Transferable atomic-type orbital basis sets : S. D. Kenny, A. P. Horsfield and H. Fujitani, Phys. Rev. B62, 4899(2000)
Density-functional embedding : J. R. Trail and D. M. Bird, Phys. Rev. B62, 16402(2000)[Plane-wave basis]
Complete Electron Nuclear Dynamics : E. Deumens and Y. Öhrn, J. Phys. Chem. A, 105, 2660(2001)
Propagationg the density matrix : H. B. Schlegel, J. M. Milman, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria and M. J. Frisch, J. Chem. Phys., Vol. 114, No. 22, 9758(2001)[AIMD][Gaussian orbital][O(N)]
S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria and M. J. Frisch, J. Chem. Phys., Vol. 115, No. 22, 10291(2001)
Density matrix : D. A. Micha, A. Santana and A. Salam, J. Chem. Phys., Vol. 116, No. 13, 5173(2002)[Nonlinear optical response][Femtosecond photodesorption][Surface]
Density matrix functional : J. Cioslowski and K. Pernal, J. Chem. Phys., Vol. 116, No. 13, 4802(2002)[Weak intermolecular interaction]
Density-matrix perturbation theory : M. Lazzeri and F. Mauri, Phys. Rev. B68, 161101(2003)[Higher-order]
Generalized Perturbation Method (GPM): A. V. Ruban, S. Shallcross, S. I. Simak and H. L. Skriver, Phys. Rev. B70, 125115(2004)[Magnetic configurational energy]
Efficient recursion : T. Ozaki, Phys. Rev. B64, 195110(2001)[O(N)][Inverting][Overlap matrix]
T. Ozaki and K. Terakura, Phys. Rev. B64, 195126(2001)[O(N)][TB][Recursion]
Conical Intersections : D. R. Yarkony, J. Phys. Chem. A, 105, 6277(2001)[New conventional wisdom][Born-Oppenheimer separation]
Pressure-controlled Tight-Binding Molecular Dynamics : T. Ito, K. Nishidate, M. Baba and M. Hasegawa, Journal of the Physical Society of Japan, Vol. 70, No. 9, 2593(2001)[O(N)][TBMD][Nanotube]
Local spin : A. E. Clark and E. R. Davidson, J. Chem. Phys., Vol. 115, No. 16, 7382(2001)
Discrete cellular method(DCM) : C. M. J. Wijers and P. L. de Boeij, Physica B 305, 220(2001)[Nonlocality][Optics]
Kinetic energy density functionals : N. Choly and E. Kaxiras, Solid State Communications 121, 281(2002)[Non-periodic][O(N)]
O(N)-like density functional study : D. Raczkowski and C. Y. Fong, Phys. Rev. B68, 014116(2003)[Defect]
Thomas-Fermi charge mixing : D. Raczkowski, A. Canning and L. W. Wang, Phys. Rev. B64, 121101(R)(2001)[Self-consistency in DF calculations]
Robust mixing : L. D. Marks and D. R. Luke, Phys. Rev. B78, 075114(2008)[Ab initio Quantum mechanical calculations]
Open quantum systems : R. Xu and Y. Yan, J. Chem. Phys., Vol. 116, No. 21, 9196(2002)
Coupled-perturbed Kohn-Sham DFT : A. Hesselmann and G. Jansen, Chemical Physics Letters 362, 319(2002)[SAPT][Intermolecular induction][Exchange-induction]
Dynamical correlation function : B. Farid, Philosophical Magazine B, Vol. 82, No. 14, 1413(2002)[Many-particle ground-state wavefunction][Dynamical self-energy operator]
Calculation of polarization : L. L. Boyer, M. J. Mehl and H. T. Stokes, Phys. Rev. B66, 092106(2002)
New method of molecular dynamics : A. I. Landau, J. Chem. Phys., Vol. 117, No. 19, 8607(2002)[Constant pressure][Constant temperature]
Pressure in case of periodic boundary conditions : M. J. Louwerse and E. J. Baerends, Chemical Physics Letters 421, 138(2006)[Virial][MD][
Floquet-Bloch Approach : D. F. Martinez, L. E. Reichl and G. A. Luna-Acosta, Phys. Rev. B66, 174306(2002)[Quasienergy band][Harmonically][Delta-function chain]
Renormalized Magnetic Force Theorem : P. Bruno, Phys. Rev. Lett., Vol. 90, No. 8, 087205(2003)[Exchange interaction parameter][Adiabatic spin-wave spectra][Ferromagnet]
Polarons and bipolarons in polar liquids : G. N. Chuev, M. V. Fedorov and N. Russo, Phys. Rev. B67, 125103(2003)[DFT]
Finite-temperature Anderson problem : J. Li and D. A. Drabold, Phys. Rev. B68, 033103(2003)[Electron hopping][Localized state]
Hellmann-Feynman theorem : O. E. Alon and L. S. Cederbaum, Phys. Rev. B68, 033105(2003)[Degenracy]
Hellmann-Feynman theorem : F. Moscardo, Chemical Physics Letters 428, 187(2006)[Universal density functional]
A new approach to electron-electron interaction : M. W. C. Dharma-wardana, Solid State Communications 127, 783(2003)[Strongly correlated system][Spin-polarization][Temperature]
General two-body cluster expansion : E. R. Davidson, Phys. Rev. Lett., Vol. 91, No. 12, 123001(2003)[Exactness][Many-body quantum theory]
S. Ronen, Phys. Rev. Lett., Vol. 91, No. 12, 123002(2003)[Many-body Hamiltonian]
Many-body aspects of positron annihilation : V. Apaja, S. Denk and E. Krotscheck, Phys. Rev. B68, 195118(2003)[Electron gas]
Ab initio Green's function formalism : C. Buth, U. Birkenheuer, M. Albrecht and P. Fulde, Phys. Rev. B72, 195107(2005)
Green's function formalism : R. Sainidou, N. Stefanou and A. Modinos, Phys. Rev. B69, 064301(2004)[Photonic crystal]
Phononic lattice : M. Sigalas, et. al., Z. Kristallogr. 220, 765(2005)[FDTD]
Vol. 220, 9-10/2005: Phononic Crystals - Sonic Band-Gap Materials, Edited by I. E. Psarobas
Electron-phonon interaction : R. van Leeuwen, Phys. Rev. B69, 115110(2004)[First-principles approach]
Electron-phonon interaction : O. Rösch and O. Gunnarsson, Phys. Rev. Lett., Vol. 93, No. 23, 237001(2004)[Strongly correlated system]
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Error Estimates for Solid-State Density-Functional Theory Prediction : K. Lejaeghere, V. V, Speybroeck, G. V. Oost and S. Cottenier, Critical Reviews in Solid State and Materials Sciencies, 39, 1(2014)[Overview][Ground-state elemental crystal]
Fully Parameter-Free Calculation of Optical Spectra : J. A. Berger, Phys. Rev. Lett., Vol. 115, No. 13, 137402(2015)[Simple polarization functional]
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Reproducibility in density functional theory calculation : Computational Chemistry Highlights: Thursday, April 14, 2016(Please see references)
(Reference site)Comparing Solid State DFT Codes, Basis Sets and Potentials(Center for Molecular Modeling)

Technic

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F. R. Krajewski and M. Parrinello, Phys. Rev. B74, 125107(2006)[Quasi-1D system]
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Tight-binding potential : B. C. Pan, Phys. Rev. B64, 155408(2001)
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Harrison's tight-binding theory : L. Shi and D. A. Papaconstantopoulos, Phys. Rev. B70, 205101(2004)
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Vector KKR : Y. Kurokawa, Y. Jimba and H. Miyazaki, Phys. Rev. B70, 155107(2004)[Internal electric-field internsity][Monolayer][Periodically arrayed dielectric]
KKR-DMFT : J. Minar, et. al., Phys. Rev. B72, 045125(2005)[Multiple-scattering formalism][Correlated system]
Multiple scattering theory : D. Sebilleau, Phys. Rev. B61, 14167(2000)[General formalism][layer-KKR][Basis-independent]
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LMTO-CPA (LMTO-CPA[in Japanese]): N. V. Skorodumova, S. I. Simak, I. A. Abrikosov, B. Johansson and Y. K. Vekilov, Phys. Rev. B57, 14673(1998)
screened-CPA (scr-CPA[in Japanese]): F. J. Pinski, J. B. Staunton and D. D. Johnson, Phys. Rev. B57, 15177(1998)
Blackman-Esterling-Berk CPA (BEB CPA[in Japanese]): K. Koepernik, B. Velicky, R. Hayn and H. Eschrig, Phys. Rev. B58, 6944(1998)
D. B. Balagurov, G. C. La Rocca and V. M. Agranovich, Phys. Rev. B68, 045418(2003)
Itinerant CPA : S. Ghosh, P. L. Leath and M. H. Cohen, Phys. Rev. B66, 214206(2002)[Phonons in random alloys]
Dynamical CPA (CPA[in Japanese]): Y. Kakehashi, Phys. Rev. B65, 184420(2002)[Magnetism][Correlated electron]
Y. Kakehashi, Phys. Rev. B66, 104428(2002)[Many-body CPA][Dyanmical CPA][DMFT]
M. Takahashi, Phys. Rev. B70, 035207(2004)[Optical band edge][Dilute magnetic semiconductor]
A local-field CPA (CPA[in Japanese]): E. Bruno, L. Zingales and A. Milici, Phys. Rev. B66, 245107(2002)[Local charge excess][Metallic alloy]
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Spherical potential : X.-G. Zhang and D. M. C. Nicholson, Phys. Rev. B60, 4551(1999)[Generalized LDA]
Phonon-modulated : G. D. Mahan and L. M. Woods, Phys. Rev. B60, 5276(1999)
Lippmann-Schwinger equation : E. O. Emberly and G. Kirczenow, J. Phys.: Condens. Matter 11, 6911(1999)[Molecular wire]
MDIIS : A. Kovalenko and F. Hirata, J. Chem. Phys. 20, 928(1999)
DIIS convergence acceleration : S. Sugiki, N. Kurita, Y. Sengoku and H. Sekino, Chemical Physics Letters 382, 611(2003)[Fragment MO method]
Direct optimization : H. Larsen, J. Olsen, P. Jorgensen and T. Helgaker, J. Chem. Phys., Vol. 115, No. 21, 9685(2001)[Atomic-orbital density matrix][CG][Multilevel preconditioner]
Without the Born-Oppenheimer approximation : Y. Shigeta, H. Nagao, K. Nishikawa and K. Yamaguchi, J. Chem. Phys., Vol. 111, No. 14, 6171(1999)
How well do Car-Parrinello calculations : P. Tangney and S. Scandolo, J. Chem. Phys., Vol. 116, No. 1, 14(2002)[Born-Oppenheimer surface]
Fictitious mass parameter : P. Tangney, J. Chem. Phys., Vol. 124, No. 4, 044111(2006)[Car-Parrinello method]
Global Minimum Determination : S. Goedecker, W. Hellmann and T. Lenosky, Phys. Rev. Lett., Vol. 95, No. 5, 055501(2005)[Born-Oppenheimer surface][DFT]
Combined QM/MM ab initio Car-Parrinello Molecular Dynamics Method : T. K. Woo, P. Margl, P. E. Blöchl and T. Ziegler, J. Phys. Chem. A, 106, 1173(2002)[Sampling phase space][Multiple time step]
Hybrid Car-Parrinello Molecular Dynamics Simulation : A. Laio, J. VandeVondele and U. Rothlisberger, J. Chem. Phys., Vol. 116, No. 16, 6941(2002)[Electrostatic coupling]
On-the-fly localization : R. Iftimie, J. W. Thomas and M. E. Tuckerman, J. Chem. Phys., Vol. 120, No. 5, 2169(2004)[Car-Parrinello MD]
Lowest-order constrained variational method(LOCV metho) : B. Skjetne and E. Ostgaard, J. Phys.: Condens. Matter 11, 8017(1999)
Fragment MO method : K. Kitaura, E. Ikeo, T. Asada, T. Nakano and M. Uebayashi, Chemical Physics Letters 313, 701(1999)
Ab initio Path Integral Molecular Dynamics : T. Fujita, H. Watanabe and S. Tanaka, Journal of the Physical Society of Japan, Vol. 78, No. 10, 104723(2009)[Fragment MO method][nuclear quantum effect]
Ab initio Fragment Orbital Theory (AFOT) : G. P. Das, A. T. Yeates and D. S. Dudis, Chemical Physics Letters 393, 76(2004)[TPA]
Molecular fragments(in DFT): J. L. Gazquez, A. Cedillo, B. Gomez and A. Vela, J. Phys. Chem. A, 110, 4535(2006)
Quantum algorithm(Eigenvalues and Eigenvectors) : D. S. Abrams and S. Lloyd, Phys. Rev. Lett., Vol. 83, No. 24, 5162(1999)
Targeting specific eigenvectors and eigenvalues : A. R. Tackett and M. Di Ventra, Phys. Rev. B66, 245104(2002)[Arbitrary selection criteria]
Element-free Galerkin method(EFGM) : M. Sugawara, Chemical Physics Letters 314, 522(1999)
Exact representation of exp(iqr) : T. B. Boykin, Phys. Rev. B60, 15810(1999)[empirical TB][Electromagnetic]
Elimination of the long-range dipole interaction : L. N. Kantorovich, Phys. Rev. B60, 15476(1999)
Band Structure : R. Bijker and A. Frank, Phys. Rev. Lett., Vol. 84, No. 3, 420(2000)[Random interaction]
Self-consistent atomic deformation(SCAD) : L. L. Boyer, H. T. Stokes and M. J. Mehl, Phys. Rev. Lett., Vol. 84, No. 4, 709(2000)[Polarization][DF][Localized charge]
W. N. Mei, L. L. Boyer, M. J. Mehl, M. M. Ossowski and H. T. Stokes, Phys. Rev. B61, 11425(2000)
Minimum orbital-deformation method(MOD) : K. Toyota, M. Ehara and H. Nakatsuji, Chemical Physics Letters 356, 1(2002)[Singularity][Molecular orbital derivative]
Self-consistent atomic deformation method : M. M. Ossowski, L. L. Boyer, M. J. Mehl and H. T. Stokes, Phys. Rev. B66, 224302(2002)[Lattice dynamics][Elastic]
Statistical Average of Orbital Potential(SOAP) : P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen and E. J. Baerends, J. Chem. Phys., Vol. 112, No. 3, 1344(2000)[(hyper)Polarizability]
Orbital Potential : A. Narita and M. Higuchi, Journal of the Physical Society of Japan, Vol. 75, No. 2, 024301(2006)[Multiplet theory][Hund's rule][Expression of energy and potential][LSDA]
Shifted Contour Auxiliary Field Monte Carlo(SC-AFMC) : R. Baer, J. Chem. Phys., Vol. 112, No. 4, 1679(2000)[PW][PS]
Variational Optimized Numerical Orbital : J. D. Talman, Phys. Rev. Lett., Vol. 84, No. 5, 855(2000)[MO-LCAO]
Two-electron photoemission : N. Fominykh, J. Henk, J. Berakdar, P. Bruno, H. Gollisch and R. Feder, Solid State Communications 113, 665(2000)
Rice criterion : M. J. Mehl, D. A. Papaconstantopoulos, N. Kioussis and M. Herbranson, Phys. Rev. B61, 4894(2000)[TB][Stacking fault][Ductility][fcc]
Berry's phase : R. Resta, J. Phys.: Condens. Matter 12, R107(2000)[Molecule][Condensed matter]
Dynamics of Berry-phase polarization : I. Souza, J. Iniguez and D. Vaderbilt, Phys. Rev. B69, 085106(2004)[Time-dependent electric field]
Efficient vector potential method : M. Springborg and B. Kirtman, J. Chem. Phys., Vol. 126, No. 10, 104107(2007)[Electronic and nuclear response][Infinite periodic system][Finite electric field]
Polarization fluctuations in insulators and metals : R. Resta, Phys. Rev. Lett., Vol. 96, No. 13, 137601(2006)[New and old theories merge]
Self-consistent first-principles calculation : T. Komine and K. Shiiki, Phys. Rev. B61, 7378(2000)[Embedded atomic sphere]
Block bond-order potential : T. Ozaki, M. Aoki and D. G. Pettifor, Phys. Rev. B61, 7972(2000)[Momentum-based method]
Dark exciton : F. A. Reboredo, A. Franceschetti and A. Zunger, Phys. Rev. B61, 13073(2000)[Direct Coulomb interaction][Quantum dot]
Multiscale simulation : N. Choly, G. Lu, Weinan E and E. Kaxiras, Phys. Rev. B71, 094101(2005)[DF-based methodology]
Multiscale dynamics : F. Calvo, D. Bonhommeau and P. Parneix, Phys. Rev. Lett., Vol. 99, No. 8, 083401(2007)[Cluster fragmentation]
Nonequilibrium multiscale computational model : X. Liu and S. Li, J. Chem. Phys., Vol. 126, No. 12, 124105(2007)
Real-space solution : J. Wang and T. L. Beck, J. Chem. Phys., Vol. 112, No. 21, 9223(2000)[Multiscale][Kohn-Sham equation]
Orthonormal real-space basis sets : Yi Liu, D. A. Yarne and M. E. Tuckerman, Phys. Rev. B68, 125110(2003)[AIMD][DVR][Simple][Localized]
Real-space finite-difference method : P. A. Khomyakov and G. Brocks, Phys. Rev. B70, 195402(2004)[Conductance calculation]
Real-space pseudopotential method : L. Kong, M. L. Tiago and J. R. Chelikowsky, Phys. Rev. B73, 195118(2006)[Electron transport][Nanoscale junction]
Ab Initio Multiple Spawning : M. Ben-Nun, J. Quenneville and T. J. Martinez, J. Phys. Chem. A, Vol. 104, No. 22, 5161(2000)[Photochemistry][FP-QMD]
Can density functional theory describe multi-reference systems? : J. Gräfenstein and D. Cremer, Phys. Chem. Chem. Phys., 2, 2091(2000)
Gradients in valence bond theory : F. Dijkstra and J. H. van Lenthe, J. Chem. Phys., Vol. 113, No. 6, 2100(2000)
Galitskii-Migdal formula : B. Holm and F. Aryasetiawan, Phys. Rev. B62, 4858(2000)[Total energy][Realistic spectral function]
Two-particle wave function: TPWF : H. Wang, Phys. Rev. B62, 13383(2000)[Strongly correlated system]
Correlated-electron calculation : Y. Lee, P. R. C. Kent, M. D. Towler, R. J. Needs and G. Rajagopal, Phys. Rev. B62, 13347(2000)[Semiempirical PS]
Ideal spin filter : G. Kirczenow, Phys. Rev. B63, 054422(2001)[Electron transmission][Ordered and disordered interfaces]
Fukui function : L. A. Clark, D. E. Ellis and R. Q. Snurr, J. Chem. Phys., Vol. 114, No. 6, 2580(2001)[Overlap method][Predicting reactivity][Sterically]
Slater-Koster parameters : Ch. E. Lekka, N. I. Papanicolaou, G. A. Evangelakis and D. A. Papaconstantopoulos, Journal of Physics and Chemistry of Solids 62, 753(2001)[Transferability]
Transferability of the Slater-Koster tight-binding scheme : W. C. Lu, C. Z. Wang, K. Ruedenberg and K. M. Ho, Phys. Rev. B72, 205123(2005)[Environment-dependent minimal-basis]
Devonshire theory : D. Vanderbilt and M. H. Cohen, Phys. Rev. B63, 094108(2001)[Higher order]
Dyson-equation method : H. Ishida and M. I. Trioni, Phys. Rev. B63, 155108(2001)[Embedding][Green's-function][Defect in solid]
Embedding potential definition : J. E. Inglesfield, S. Crampin and H. Ishida, Phys. Rev. B71, 155120(2005)[Channel function]
Degenerate spin-multiplet : V. N. Staroverov and E. R. Davidson, Chemical Physics Letters 340, 142(2001)[DFT][Component]
Localized non-orthogonal orbitals : J. J. Mortensen and M. Parrinello, J. Phys.: Condens. Matter 13, 5731(2001)
Time-dependent simulation of conduction : J. K. Tomfohr and O. Sankey, phys. stat. sol. (b) 226, 115(2001)[Through a molecule]
Diabatic state : H. Köppel, J. Gronki and S. Mahapatra, J. Chem. Phys., Vol. 115, No. 6, 2377(2001[Constrcution scheme][Regularized]
Electronic Diabatic Framework : M. Baer, T. Vertesi, G. J. Halasz and A. Vibok, J. Phys. Chem. A, 108, 9134(2004)[Quantization][Nonadiabatic coupling matrix]
Self-consistent periodical Anderson model : U. Lundin, I. Sandalov and O. Eriksson, Phys. rev. B64, 085113(2001)[Poisson equation]
Poisson equation : F. R. Manby and P. J. Knowles, Phys. Rev. Lett., Vol. 87, No. 16, 163001(2001)[KS Coulomb problem]
Frozen-core all-electron orbitals : B. Hetenyi, F. De Angelis, P. Giannozzi and R. Car, J. Chem. Phys., Vol. 115, No. 13, 5791(2001)[Reconstruction][Pseudo-orbital]
Adiabatic connection : A. Savin, F. Colonna and M. Allavena, J. Chem. Phys., Vol. 115, No. 15, 6827(2001)[Linear response function][KS][Correlated system]
Metallic nanoparticles : P. Johansson, Phys. Rev. B64, 165405(2001)[Light scattering][Disordered overlayer][CPA]
Density amplitude : H. Stachowiak, E. Boronski and G. Banach, Physica B 305, 274(2001)[Distribution of valence electrons][Simple metal]
Nudged elastic band method(NEBM) : G. Henkelman, B. P. Uberuaga and H. Jonsson, J. Chem. Phys., Vol. 113, No. 22, 9901(2000)[Climbing image][Saddle point][Minimum energy path]
Y. Song, R. Malek and N. Mousseau, Phys. Rev. B62, 15680(2000)[optical activation and diffusion path][Perfect event]
J. Chu, B. L. Trout and B. R. Brooks, J. Chem. Phys., Vol. 119, No. 24, 12708(2003)[Super-linear minimization]
Minimum-energy path : P. Fleurat-Lessard and T. Ziegler, J. Chem. Phys., Vol. 123, No. 8, 084101(2005)[Tracing][Free-energy surface]
Growing string method : B. Peters, A. Heyden and A. Chakraborty, J. Phys. Chem., Vol. 120, No. 17, 7877(2004)[Transition state][Nudged elastic band]
Long-range transition state theory : Y. Georgievskii and S. J. Klippenstein, J. Chem. Phys., Vol. 122, No. 19, 194103(2005)
Slater-Janak transition-state model : C. Göransson, W. Olovsson and I. A. Abrikosov, Phys. Rev. B72, 134203(2005)[Numerical investigation][Validity][Metallic system][KKR-CPA][ASA]
Coleman's algorithm : A. Beste, K. Runge and R. Bartlett, Chemical Physics Letters 335, 263(2002)[N-representability]
Charge-density patching method : Lin-Wang Wang, Phys. Rev. Lett., Vol. 88, No. 25, 256402(2002)[Unconventional Semiconductor binary]
Band connectivity resolution : O. V. Yazyev, K. N. Kudin and G. E. Scuseria, Phys. Rev. B65, 205117(2002)[Efficient algorithm]
Bessel discrete variable representation bases : R. G. Littlejohn and M. Cargo, J. Chem. Phys., Vol. 117, No. 1, 27(2002)
Airy discrete variable representation bases : R. G. Littlejohn and M. Cargo, J. Chem. Phys., Vol. 117, No. 1, 37(2002)
Benchmark quantum Monte Carlo : J. C. Grossman, J. Chem. Phys., Vol. 117, No. 4, 1434(2002)
Electron-phonon effects : D. Olguin, M. Cardona and A. Cantarero, Solid State Communications 122, 575(2002)[Direct band gap][Semiconductor][LCAO]
Quantum zero-point atomic motion : E. Cannuccia and A. Marini, Phys. Rev. Lett., Vol. 107, No. 25, 25501(2011)[PWSCF][YAMBO][Optical][Diamond][Trans-polyacetylene]
Prediagonalized Davidson scheme : F. Ribeiro, C. Iung and C. Leforestier, Chemical Physics Letters 362, 199(2002)[Highly excited vibrational levels]
KLV Auger spectra : E. K. Chang and E. L. Shirley, Phys. Rev. B66, 035106(2002)
Energy Density Analysis(EDA) : H. Nakai, Chemical Physics Letters 363, 73(2002)[Kohn-Sham orbital]
Dielectric function in a local representation : S. Brodersen, D. Lukas and W. Schattke, Phys. Rev. B66, 085111(2002)
Efficient iterative method : H. F. Wilson, F. Gygi and G. Galli, Phys. Rev. B78, 113303(2008)[Dielectric matrices]
2n+1 theorem : G. Deinzer and D. Strauch, Phys. Rev. B66, 100301(R)(2002)[Raman tensor][DFPT]
Collisional excitation using atomi core potential : A. Reyes, D. A. Micha and K. Runge, Chemical Physics Letters 363, 441(2002)[Dynamics]
Ab initio X-ray scattering : M. Krack, A. Gambirasio and M. Rarrinello, J. Chem. Phys., Vol. 117, No. 20, 9409(2002)[QUICKSTEP][Liquid]
Concerted variational strategy : D. Passerone, M. Ceccarelli and M. Parrinello, J. Chem. Phys., Vol. 118, No. 5, 2025(2003)[Rare event]
Thermal transport : I. Paul and G. Kotliar, Phys. Rev. B67, 115131(2003)[Many body TB]
Extended method of MD : K. M. Aoki, M. Yoneya and H. Yokoyama, J. Chem. Phys., Vol. 118, No. 22, 9926(2003)[Isostress]
Finite electric field : H. Fu and L. Bellaiche, Phys. Rev. Lett., Vol. 91, No. 5, 057601(2003)[First-principles determination][Electromechanical response]
Orbital switching : M. S. Laad, L. Craco and E. Müller-Hartmann, Phys. Rev. Lett., Vol. 91, No. 15, 156402(2003)[LDA+DMFT(QMC)][First-order insulator-metal transition][Paramagnetic]
Optimized surface-slab excited-state muffin-tin potential : J. Rundgren, Phys. Rev. B68, 125405(2003)[KKR]
Slater-Roothaan method : B. I. Dunlap, J. Phys. Chem. A, 107, 10082(2003)[Analytic][Variational][Xalpha]
Effective-bond-orbital model : X. Cartoixa, D. Z.-Y. Ting and T. C. McGill, Phys. Rev. B68, 235319(2003)[Bulk inversion asymmetry]
Fluctuation : D. Reguera and H. Reiss, J. Chem. Phys., Vol. 120, No. 6, 2558(2004)[DFT][Field theory][Nanosystem]
Fluctuation-dissipation theorem : F. Furche and T. V. Voorhis, J. Chem. Phys., Vol. 122, No. 16, 164106(2005)[FDT-DFT]
Nullspace Approach : C. Wagner, J. Phys. Chem. B, 108, 2425(2004)[Elementary mode][Chemical reaction]
Cusp condition : K. Pachucki and J. Komasa, Chemical Physics Letters 389, 209(2004)[Gaussian basis sets]
Broken symmetry : A. Harju, et. al., Phys. Rev. B69, 153101(2004)[DFT]
Milestoning : A. K. Faradjian and R. Elber, J. Chem. Phys., Vol. 120, No. 23, 10880(2004)[Computing time scale][Reaction coordinate]
Adaptive Immune Optimization Algorithm (AIOA) : X. Shao, L. Cheng and W. Cai, J. Chem. Phys., Vol. 120, No. 24, 11401(2004)[Energy minimization]
The LoProp approach : L. Gagliardi, R. Lindh and G. Karlström, J. Chem. Phys., Vol. 121, No. 10, 4494(2004)[Quantum chemical system][Local]
Neural networks : S. Lorenz, A. Gross and M. Scheffler, Chemical Physics Letters 395, 210(2004)[High-dimensional PES][Reaction][Surface]
Extended-Lagrangian AIMD : J. M. Herbert and M. Head-Gordon, J. Chem. Phys., Vol. 121, No. 23, 11542(2004)[Curvy-step][Constraint-free][Atom-centered basis][B-O trajectory]
Approximate factorization of a matrix inverse : A. M. N. Niklasson, Phys. Rev. B70, 193102(2004)[Iterative refinement]
Gaussian finite-element mixed-basis method : S. Yamakawa and S. Hyodo, Phys. Rev. B71, 035113(2005)
Galilean invariant thermostat : S. D. Stoyanov and R. D. Groot, J. Chem. Phys., Vol. 122, No. 11, 114112(2005)[From MD to hydrodynamics]
Efficient 3D FFT : S. Goedecker, M. Boulet and T. Deutsch, Computer Physics Communications 154, 105(2003)[Plane wave][Massively parallel][Multiprocessor nodes]
Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) Phase Formation : A. B. Kyker, W. E. Pickett and F. Gygi, Phys. Rev. B71, 224517(2005)[Fermiology]
Scissors implementation : F. Nastos, B. Olejnik, K. Schwarz and J. E. Sipe, Phys. Rev. B72, 045223(2005)[Length-gauge formulation][Frequency-dependent nonlinear optical response]
Rydberg transition frequencies : A. Wasserman and K. Burke, Phys. Rev. Lett., Vol. 95, No. 16, 163006(2005)[LDA]
First-principles envelope-function theory : B. A. Foreman, Phys. Rev. B72, 165345(2005)[Lattice-matched][Heterostructure]
Electron localization function : A. Ormeci, H. Rosner, F. R. Wagner, M. Kohout and Yu Grin, J. Phys. Chem. A, 110, 1100(2006)[FPLO][Full-potential representation][Crystalline material]
Tetrascale materials modelling : M. Plummer, et. al., J. Mater. Chem., 16, 1885(2006)[High performance][HPCx]
Ab initio evolutionary techniques : A. R. Oganov and C. W. Glass, J. Chem. Phys., Vol. 124, No. 24, 244704(2006)[Crystal structure prediction]
Evolution-operator method for DFT : E. R. Hernandez, S. Janecek, M. Kaczmarski and E. Krotscheck, Phys. Rev. B75, 075108(2007)
Truncation of periodic image interactions : S. Ismail-Beigi, Phys. Rev. B73, 233103(2006)[Confined system]
Finite-size error in many-body simulations : S. Chiesa, D. M. Ceperley, R. M. Martin and M. Holzmann, Phys. Rev. Lett., Vol. 97, No. 7, 076404(2006)[Long-range interaction]
The work function with a local basis set : K. Doll, Surface Science 600, L321(2006)[CRYSTAL]
Quasicontinuum method : Weinan E, J. Lu and J. Z. Yang, Phys. Rev. B74, 214115(2006)[Uniform accuracy]
Grid-based energy density analysis : Y. Imamura, A. Takahashi and H. Nakai, J. Chem. Phys., Vol. 126, No. 3, 034103(2007)[Implementation][Assessment]
Magnetic structure : E. Krüger, Phys. Rev. B75, 024408(2007)[Theoretical investigation]
Adams-Gilbert approach : O. Danyliv, L. Kantorovich and F. Cora, Phys. Rev. B76, 045107(2007)[Treating periodic system][Embedding]
Fast local-MP2 method : L. Maschio, et al., Phys. Rev. B76, 075101(2007)[Density-fitting][Algorithm]
T. Shimazaki, T. Kosugi and T. Nakajima, Journal of the Physical Society of Japan, Vol. 83, No. 5, 054702(2014)[Range-separation][Density-fitting band structure calculation][Gaussian auxiliary function]
0.7 anomaly : C. Sloggett and O. P. Sushkov, Surface Science 601, 5788(2007)[Hartree-Fock][Quantum dot]
Band-gap renormalization : A. Walsh, J. L. F. Da Silva and S. Wei, Phys. Rev. B78, 075211(2008)[Degenerately doped semiconductor]
Ground-state-directed optmization : S. Host, B. Jansik, J. Olsen, P. Jorgensen, S. Reine and T. Helgaker, Phys. Chem. Chem. Phys., 10, 5344(2008)[Kohn-Sham energy]
Data mining for materials : Y. Saad, Da Gao, T. Ngo, S. Bobbitt, J. R. Chelikowsky and W. Andreoni, Phys. Rev. B85, 104104(2012)[Computational experiment][AB compounds][PCA]
Structure integration : K. Takeuchi, T. Ishikawa, R. Tanaka and K. Yuge, Materials Transactions, Vol. 57, No. 10, 1667(2016)[Extension of structure integration][Magnetic system]

Practice

FIREBALLS program package : (Reference)W. Windl, O. F. Sankey and J. Menendez, Phys. Rev. B57, 2431(1998) : Program package for tight-binding calculation.
(References)A. A. Demkov, J. Ortega, O. F. Sankey and M. P. Grumbach, Phys. Rev. B52, 1618(1995)
O. F. Sankey and D. J. Niklewski, Phys. Rev. B40, 3979(1989)
CRYSTAL
Related page:[CRYSTAL](*)
QUEST(QUantum Electronic STructure) : (Reference)p9250, M. Berndt, at al., Phys. Rev. B57, a parallel code based on the linear combination of atomic orbitals method.
Related: SeqQuest
FFTW : Very useful and fast FFT program coded by C language. [FFTW](ver 3.1.2)(Please see the documents.)
FFTE : [FFTE](Please see the documents.)
FINGER : (Reference)Appendix, S. Poykko, M. J. Puska and R. M. Nieminen, Phys. Rev. B57, 12174(1998)
FINGER is FINnish General Electron Relaxator code. [Reference Site]
DACAPO : Parallel Car-Parrinello code by Prof. O. H. Nielsen and Dr. Hammer. [Reference Site][DACAPO(CAMd)]
CAESAR for Windows: Band calculation package by using the "extended Huckel method". (Reference): This package is used in the reference of P. M. Woodward and T. Vogt, JOURNAL OF SOLID STATE CHEMISTRY 138, 207(1998).
ECP: Effective (Core) Potential [Site]
TANGO-95: P. P. Olivera, E. M. Patrito and H. Sellers, Surface Science 418, 376(1998), (Reference):E. M. Patrito, P. P. Olivera, H. Sellers, Int. J. Mol. Struct. (Theochem) 388, 209(1998)
SIESTA program: D. Sanchez-Portal, P. Ordejon, E. Artacho and J. M. Soler, Int. J. Quantum Chem. 65, 453(1997); P. Ordejon, E. Artacho and J. M. Soler, Phys. Rev. B53, R10441(1996).[Reference site]
ProteinDF: F. Sato, Y. Shigemitsu, I. Okazaki, S. Yahiro, M. Fukue, S. Kozuru and H. Kashiwagi, Int. J. Quantum Chem. 63, 245(1997)
(Reference):F. Sato, T. Yoshihiro, I. Ikazaki and H. Kashiwagi, Chemical Physics Letters 310, 523(1999)
Tight-Binding Molecular Dynamics(TBMD): J. Wilkins at Department of Physics (Ohio state univ.)[TBMD]
BANDPACKAGE: N. E. Brener, J. M. Tyler, J. Callaway, D. Bagayoko and G. L. Zho, Phys. Rev. B61, 16582(2000) and references therein.
LAUTREC: L. C. Ciacchi, W. Pompe and A. De Vita, J. Am. Chem. Soc. 123, 7371(2001) and references therein.
OCTA: OCTA Project [page]

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