バンド計算関連備忘録 [English][Top]

目次
方法編
基礎編
技術編
実践編
番(論)外編

これは用語集に載せる程ではないが、忘れてはならないバンド計算及び関連 研究分野の用語、論文、その他諸々の事柄に関しての備忘録です。決して 美貌録貧乏録 ではありません。これらは思い付いた順に書いていきます。ABC順 でもあいうえお順でもありません。
また、間違いや 誤った記述があるかもしれません。ご注意下さい。 (メイルでの御指摘大歓迎です)

各項目で指摘されている参考論文は必ずしもオリ ジナルなものではありません。参考論文中の参考文献等から辿って、 より詳しい情報(オリジナル論文、解説論文、研究者名など)を得なければな らない場合もあります。あくまで(筆者の)備忘のためのものであるというこ とを忘れないで下さい。


方法編

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]

基礎編

Bethe-Salpeter equation : これは2電子波動関数の第一原理計算に関わっている ことが分かりました(情報元は、赤井先生のところの小谷さんのページでした 〔既にアクセス不可〕)。先日のJRCATワークショップ(1/12から1/ 14、1998)で、その方程式の名を初めて知ったのですが、何に使うのか 分かりませんでした(己の英語力のなさに呆れる^^;)。小谷さんのぺージを 見て初めて何に使われるものかは分かりましたが、詳細はいまだ(自分にとっ ては)不明です。
参考文献:K. Hannewald, S. Glutsch and F. Bechstedt, Phys. Rev. B62, 4519(2000)[Photoluminescence]
関連文献: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関連 : 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)
GGA関連2 : 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)
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]
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)
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]
Revised PBE: Y.Zhang and W. Yang, Phys. Rev. Lett., Vol. 80, 890(1998)(森川先生情報感謝
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]
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関連 : 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, "Development and assessment of new exchange-correlation functionals", J. Chem. Phys., Vol. 109, No. 15, 6264
Influence of Electronic Correlation : P. Baranek and J. Schamps, J. Phys. Chem. B, 103, 2601(1999)
(実、逆)空間波動関数、 電荷密度、コンプトンプロファイル、構造因子、運動量密度の関係
実空間波動関数の絶対値の二乗が電荷密度
実空間波動関数をAuto correlationしてB関数(間違えてました)
実空間波動関数をフーリエ変換して運動量空間(k空間、逆空間)の 波動関数
電荷密度をフーリエ変換して構造因子
構造因子を逆フーリエ変換して電荷密度
B関数をフーリエ変換して運動量密度(間違 えてました)
運動量密度を逆フーリエ変換してB関数(間 違えてました)
(7/9、1999)Rajendra先生ご指摘感 謝。千葉先生(旧無機材研)ご教示感謝。コンプトンプロファイルの記述をB 関数に修正。
逆空間波動関数を逆フーリエ変換して実空間波動関数
逆空間波動関数をAuto correlationして構造因子
逆空間波動関数の絶対値の二乗が運動量密度
B関数:B(r)
絶対値の二乗 : P(r) = |phi(r)|2(新井さん指摘感謝)
Auto correlation : B(r) = int{phi*(r)phi(r+r')dr'}, int:積分、畳み込みとはちょっと違う。
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
Relativistic Effective Potential
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)
M. I. Katsnelson and A. I. Lichtenstein, J. Phys.: Condens. Matter 11, 1037(1999)[Magnetic]
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)
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]
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Vol. 220, 9-10/2005: Phononic Crystals - Sonic Band-Gap Materials, Edited by I. E. Psarobas
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関連文献:K. P. Marzlin and B. C. Sanders, Phys. Rev. Lett., Vol. 93, No. 16, 160408(2004)
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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]
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Reproducibility in density functional theory calculation : Computational Chemistry Highlights: Thursday, April 14, 2016(←参考文献も参照)
(参考サイト)Comparing Solid State DFT Codes, Basis Sets and Potentials(Center for Molecular Modeling)

技術編

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Bulk modulus (Stress): M. Hebbache, Solid State Communications 110, 559(1999)
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Stress and elasticity tensors: K. V. Workum, et al., J. Chem. Phys., Vol. 125, No. 14, 144506(2006)[Angle-dependent potential]
Tensor product expansion: G. Csanyi and T. A. Arias, Phys. Rev. B61, 7348(2000)[Quntum many-body system]
Quantum stress field: C. L. Rogers and A. M. Rappe, Phys. Rev. B65, 224117(2002)[Geometric formulation]
Bulk moduli and comparison with experiment: R. Gaudoin and W. M. C. Foulkes, Phys. Rev. B66, 052104(2002)
Bulk moduli determination: E. Ziambaras and E. Schröder, Phys. Rev. B68, 064112(2003)
Correcting overbinding: A. van de Walle and G. Ceder, Phys. Rev. B59, 14992(1999)[in LDA]
Zero temperature phase: G. Oritz, M. Harris and P. Ballone, Phys. Rev. Lett., Vol. 82, No. 26, 5317(1999)[Electron Gas]
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Large-scale ab initio electronic structure calculations: T. Ozaki, Phys. Rev. B74, 245101(2006)[O(N)][Krylov-subspace method]
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COHP(Crystal Orbital Hamilton Population) : N. Börnsen, B. Meyer, O. Grotheer and M. Fähnle, J. Phys.: Condens. Matter 11, L287(1999)
Relativistic electron propagator : F. Sökeland, C. Westphal, S. Dreiner and H. Zacharias, Eur. Phys. J. B9, 577(1999)[Separability]
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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)
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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]
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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)
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Molecular fragments(in DFT): J. L. Gazquez, A. Cedillo, B. Gomez and A. Vela, J. Phys. Chem. A, 110, 4535(2006)
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Element-free Galerkin method(EFGM) : M. Sugawara, Chemical Physics Letters 314, 522(1999)
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W. N. Mei, L. L. Boyer, M. J. Mehl, M. M. Ossowski and H. T. Stokes, Phys. Rev. B61, 11425(2000)
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Nonequilibrium multiscale computational model : X. Liu and S. Li, J. Chem. Phys., Vol. 126, No. 12, 124105(2007)
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Real-space finite-difference method : P. A. Khomyakov and G. Brocks, Phys. Rev. B70, 195402(2004)[Conductance calculation]
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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]

実践編

FIREBALLS program package : (参考文献)W. Windl, O. F. Sankey and J. Menendez, Phys. Rev. B57, 2431(1998) : タイトバイ ンディング法に関してのプログラムパッケージのようです(三上先生、情報感謝)
(参考文献) 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) : (参考文献)p9250, M. Berndt, at al., Phys. Rev. B57, a parallel code based on the linear combination of atomic orbitals method
関連用語:SeqQuest
FFTW : Cで記述された高速FFTパッケージ 河合先生情報感謝)。現在のバージョ ンは、FFTW 3.1.2。フリーソフトですが利用に関しては当該ウェブサイト上の 注意をご参照下さい(英語ですが)。(古い話)聞くところによるとDECの alpha chipマシン上でMFFTより倍近く速いとのことです。
FFTE : FFTEのページ(調査中)、詳細は当該サ イトをご参照下さい。
FINGER : [用語集]へ移動。
DACAPO : O. H. Nielsen先生のところにあるバンド計算プログラム。[用語集]へ移動。
CAESAR for Windows: これはバンド計算法のパッケージのようであるが、計算方法は、extended Huckel法を使用している。何の略称かは今のところ不明。文献、P. M. Woodward and T. Vogt, JOURNAL OF SOLID STATE CHEMISTRY 138, 207(1998)で使用していた。(名前が印象的だったので載せた)
ECP: Effective (Core) Potential関連サイト(澤村先生ご指摘感謝)
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).[用語集]参照
ProteinDF: F. Sato, Y. Shigemitsu, I. Okazaki, S. Yahiro, M. Fukue, S. Kozuru and H. Kashiwagi, Int. J. Quantum Chem. 63, 245(1997)
参考文献:F. Sato, T. Yoshihiro, I. Ikazaki and H. Kashiwagi, Chemical Physics Letters 310, 523(1999)
Tight-Binding Molecular Dynamics(TBMD): J. Wilkins先生のところにある、TBMDプロ グラム、現在バージョンは、0.8 beta。[ TBMD]。
BANDPACKAGE: N. E. Brener, J. M. Tyler, J. Callaway, D. Bagayoko and G. L. Zho, Phys. Rev. B61, 16582(2000)、及びその参考文献を参照のこと。
LAUTREC: L. C. Ciacchi, W. Pompe and A. De Vita, J. Am. Chem. Soc. 123, 7371(2001)、及びその参考文献を参照のこと。
OCTA: OCTAプ ロジェクト[ページ]
入手方法、ライセンス、商用版パッケージに関しては、当該ページを参照下 さい。

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