- 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
美貌録や貧乏録
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。
- 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]
- Full-potential screened spherical wave: A. Zhang, Q. Zhang, Z. Chen, Y. Wu, Y. Ke, arXiv:2503.07524[Implementation][Full-potential screened spherical wave][Muffin-tin orbital][All-electron density functional theory]
- 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
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)
- 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)
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spectra : E. K. Chang and E. L. Shirley,
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scattering : M. Krack, A. Gambirasio and M. Rarrinello,
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transport : I. Paul and G. Kotliar, Phys. Rev. B67,
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MD : K. M. Aoki, M. Yoneya and H. Yokoyama, J. Chem. Phys.,
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switching : M. S. Laad, L. Craco and
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Phys. Rev. B68, 125405(2003)[KKR]
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method : B. I. Dunlap, J. Phys. Chem. A, 107,
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model : X. Cartoixa, D. Z.-Y. Ting and T. C. McGill,
Phys. Rev. B68, 235319(2003)[Bulk inversion asymmetry]
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D. Reguera and H. Reiss, J. Chem. Phys., Vol. 120, No. 6,
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condition : K. Pachucki and J. Komasa, Chemical Physics
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symmetry : A. Harju, et. al., Phys. Rev. B69,
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A. K. Faradjian and R. Elber, J. Chem. Phys., Vol. 120, No. 23,
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Optimization Algorithm (AIOA) : X. Shao, L. Cheng and
W. Cai, J. Chem. Phys., Vol. 120, No. 24, 11401(2004)[Energy
minimization]
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approach : L. Gagliardi, R. Lindh and G. Karlström, J.
Chem. Phys., Vol. 121, No. 10, 4494(2004)[Quantum chemical
system][Local]
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networks : S. Lorenz, A. Gross and M. Scheffler, Chemical
Physics Letters 395, 210(2004)[High-dimensional
PES][Reaction][Surface]
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AIMD : J. M. Herbert and M. Head-Gordon, J. Chem. Phys.,
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Phys. Rev. B71, 035113(2005)
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thermostat : S. D. Stoyanov and R. D. Groot,
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FFT : S. Goedecker, M. Boulet and T. Deutsch, Computer
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C. Sloggett and O. P. Sushkov, Surface Science 601,
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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,
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Related page:[CRYSTAL](*)
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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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