Important papers and books for electronic structure calculations [Top]

Content [Japanese][Top]: Car-Parrinello; Pseudopotential; Stress; LDA; Force; Mesh, Adaptive coordinates; Useful papers(Method, etc.) [DFPT]; Useful books(English); Useful books(Japanese)[Comment out]; Author's recommendation; My worrks

Car-Parrinello [Content]

[1]R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471(1985)
The first and original paper of Car-Parrinello(in Japanese) method.

(APW type Car-Parrinello method)
(1)J. M. Soler and A. R. Williams, Phys. Rev. B40, 1560(1989)
(2)J. M. Soler and A. R. Williams, Phys. Rev. B42, 9728(1990)
(3)J. M. Soler and A. R. Williams, Phys. Rev. B47, 6784(1993)[Comment]

(PAW method)
(1)P. E. Blöchl, Phys. Rev. B50, 17953(1994)
(2)N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett and Y. Zeng, Phys. Rev. B55, 2005(1997)
"Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids"
(3)M. I. J. Probert and A. J. Fisher, J. Phys.: Condens. Matter 9, 3635(1997)
(4)M. I. J. Probert and A. J. Fisher, J. Phys.: Condens. Matter 9, 3241(1997)
(5)G. Kresse and Joubert, Phys. Rev. B59, 1758(1999)
(6)C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B73, 235101(2006)[PAW][DFPT]

(Related papers)
(1)T. Oguchi and T. Sasaki, "Density-Functional Molecular-Dynamics Method", Progress of Theoretical Physics Supplement No. 103, 93(1991)
(2)K. D. Brommer, B. E. Larson, M. Needels and J. D. Joannopoulos, Computer in Physiscs, MAY/JUNE, 350(1993)
(3)M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, Review of Modern Physics, Vol. 64, No. 4, 1045(1992)

Pseudopotential [Related page(in Japanese)][Content]

[2]G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B26, 4199(1982)

(Related papers)
(1)D. R. Hamann, M. Schluter and C. Chiang, Phys. Rev. Lett., 43, 1494(1979)
(2)G. P. Kerker, J. Phys. C: Solid State Physics 13, L189(1980)
(3)L. Kleinman and D. M. Bylander, Phys. Rev. Lett., 48, 1425(1982)

(Related papers 2)
(1)A. M. Rappe, K. M. Rabe, E. Kaxiras and J. D. Joannopoulos, Phys. Rev. B41, 1227(1990)
(2)N. Troullier and J. L. Martins, Solid State Commun., 74, 613(1990)
;and Phys. Rev. B43, 1993(1991)
((1),(2):For Optimized pseudopotential)
(3)X. Gonze, R. Stumpf and M. Scheffler, Phys. Rev. B44, 8503(1991)
(Discussion for ghost bands caused by a separable form of KB. Related: X. Gonze, P. Käckell and M. Scheffler, Phys. Rev. B41, 12264(1990))
(4)D. D. Koeling and B. N. Harmon, J. Phys. C10, 3107(1977)
(Relativistic electronic structure calculation for atom)
(5)F. Herman and S. Skillman, "Atomic Structure Calculations", Prentice-Hall Inc., Englewood Cliffs, N. J.,(1963)
(Electronic structure calculation for atom)
(6)M. Teter, Phys. Rev. B48, 5031(1993)
(Important paper for transferability of pseudopotential)
(7)C. Hartwigsen, S. Goedecker and J. Hutter, "Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", Phys. Rev. B58, 3641(1998)
(8)D. R. Hamann, Phys. Rev. B40, 2980(1989-I)[Generalized Norm-Conserving pseudopotential]

(Vanderbilt method) [Content]
(1)D. Vanderbilt, Phys. Rev. B41, 7892(1990)
Ultrasoft pseudopotential

(Partial[Non-linear] core correction)[PCC]
(1)S. G. Louie, S. Froyen and M. L. Cohen, Phys. Rev. B26, 1738(1982)
(2)K. Kobayashi, Y. Morikawa, K. Terakura and S. Blügel, Phys. Rev. B45, 3469 - 3484(1992), Appendix
(3)K. Kobayashi, in Proceedings of the International Workshop on Computer Modeling and Simulation for Materials Design(CMSMD'96), 96 - 101(1996), Appendix. [PDF](PDF, 164 kb)
(4)J. Cho and M. H. Kang, Phys. Rev. B52, 9159(1995)
(5)T. Sasaki, A. M. Rappe and S. G. Louie, Phys. Rev. B52, 12760(1995)

(SIC : Related papers)
(1)A. Zunger, Phys. Rev. B22, 649(1980)
"Spin-dependent corrected atomic pseudopotentials"
(2)M. M. Rieger and P. Vogl, Phys. Rev. B52, 16567(1995)
"Self-interaction corrections in semiconductors"
(3)D. Vogel, P. Kruger and J. Pollmann, Phys. Rev. B52, 14316(1995)
"Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials"
(4)D. Vogel, P. Kruger and J. Pollmann, Phys. Rev. B54, 5495(1996)
"Self-interaction and relaxation-corrected pseudopotentials for II-VI semiconductors"
(5)D. Vogel, P. Kruger and J. Pollmann, Phys. Rev. B58, 3865(1998)
(6)A. Qteish, J. Phys.: Condens. Matter 12, 5639(2000)[High pressure][Phase transformation]
(7)A. Filippetti and N. A. Spaldin, Phys. Rev. B67, 125109(2003)[Strongly-correlated]

Stress [Content]

[3]O. H. Nielsen and R. M. Martin, Phys. Rev. B32, 3792(1985)
Very important paper of Formula of stress (png file, 30KB, non-local part of PS)

(Related paper 1)
(1)O. H. Nielsen and R. M. Martin, Phys. Rev. B32, 3780(1985)

(Related papers 2)
(1)P. Gomes, Dacosta, O. H. Nielsen and K. Kunc, J. Phys. C:Solid State Phys. 19, 3163(1986)
"Stress theorem in the determination of static equilibrium by the density functional method"
(2)C. Woodward, B. I. Min, R. Benedek and J. Garner, Phys. Rev. B39, 4853(1989)
"Electronic-structure calculation for metals by local optimization"
(3)F. D. Murnaghan, "The compressibility of media under extreme pressures", Proc. Nat. Acad. Sci. U.S.A., 30, 244-247(1944), Original paper of Murnaghan equation
(4)C. L. Rogers and A. M. Rappe, Phys. Rev. B65, 224117(2002)[Quantum stress field]
(5)T. Thonhauser, C. Ambrosch-Draxl and D. J. Singh, Solid State Communications 124, 275(2002)[LAPW][Stress][Pressure]
(6)P. M. Marcus, H. Ma and S. L. Qiu, J. Phys.: Condens. Matter 14, L525(2002)
(7)N. Nagasako and T. Oguchi, Journal of the Physical Society of Japan, Vol. 80, No. 2, 024701(2011)[Stress formulation][All-electron FLAPW]
(8)N. Nagasako and T. Oguchi, Journal of the Physical Society of Japan, Vol. 82, No. 4, 044701(2013)[Stress formulation][All-electron FLAPW][Accuracy check][GGA]

LDA[Related page][Content]

[4]P. Hohenberg and W. Kohn, Phys. Rev. 136, B864(1964)
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133(1965)
E. Wigner, Phys. Rev. 46, 1002(1934)
M. Gell-Mann and K. A. Brueckner, Phys. Rev., Vol. 106, No. 2, 364(1957)
L. Hedin and B. I. Lundqvist, J. Phys. C4, 2064(1971)
U. von Barth and L. Hedin, J. Phys. C5, 1629(1972)
J. F. Janak, V. L. Moruzzi and A. R. Williams, Phys. Rev. B12, 1257(1975)
O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B13, 4274(1976)
A. H. MacDonald and S. H. Vosko, J. Phys. C: Solid State Phys., Vol. 12, 2977(1979)
S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200(1980)[VWN]
[Monte Carlo]
D. M. Ceperley, Phys. Rev. B18, 3126(1978)
D. M. Ceperley and B. J. Alder, Phys. Rev. Lett., 45, 566(1980)
[Parametrize]
J. Perdew and A. Zunger, Phys. Rev. B23, 5048(1981)

[Becke,LYP]
A. D. Becke, J. Chem. Phys. 98, 5648(1993)
C. Lee, W. Yang, R. G. Parr, Phys. Rev. B37, 785(1988)[LYP]
(Beyond LDA)[Related page]
(1)D. C. Langreth and M. J. Mehl, Phys. Rev. B28, 1809(1983) [Gradient Correction]
(2)A. Svane and O. Gunnarsson, Phys. Rev. Lett., 65, 1148(1990) [SIC]
(3)J. P. Perdew and A. Zunger, Phys. Rev. B23, 5048(1981) [SIC]
(4)J. P. Perdew, Phys. Rev. B33, 8822(1986)
(5)A. D. Becke, J. Chem. Phys., 96, 2155(1992) [GGA]
(6)J. P. Perdew, et al., Phys. Rev. B 46, 6671(1992) [GGA,PW91]
(7)J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244(1992) [PW92]
(8)J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865(1996) [GGA,PBE]
(9)L. Hedin, Phys. Rev. 139, A796(1965)[GW]
(*)M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett., Vol. 55, No. 13, 1418(1985)[GW] (10)M. S. Hybertsen and S. G. Louie, Phys. Rev. B34, 5390(1986) [GW]
(11)S. Fahy, X. W. Wang and S. G. Louie, Phys. Rev. Lett., 61, 1631(1988) [Variational MC]
(12)W. M. C. Foulkes, L. Mitas, R. J. Needs and G. Rajagopal, Rev. Mod. Phys. 73, 33-83(2001)[VMC and fixed-node DMC]
(13)E. Runge and E. K. U. Gross, Phys. Rev. Lett., Vol. 52, No. 12, 997(1984)[TDDFT]
(14) P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 98, 11623(1994)[B3LYP][Hybrid][related: "Becke,LYP","VWN"]
(15) J. Heyd, G. E. Scuseria and M. Ernzerhof, J. Chem. Phys. 118, 8207(2003)[HSE][Hybrid], J. Heyd, G. E. Scuseria and M. Ernzerhof, J. Chem. Phys. 124, 219906(2006)
(16)J. Sun, A. Ruzsinszky and J. P. perdew, Phys. Rev. Lett., 115, 036402 (2015)[SCAN]

SIC pseudopotential

Force [Content]

[5]M. T. Yin and M. L. Cohen, Phys. Rev. B26, 3259(1982)
Detailed discriptions and formula of forces acting on atoms in a unit cell

(Related papers)
(1)H. Hellmann, Einfuhrung in die Quanten Theorie. (Deuticke, Leipzig), 1937
(2)R. P. Feynman, Phys. Rev. 56, 340(1939)
(3)J. C. Slater, J. Chem. Phys., 57, 2389(1972)
(4)P. Pulay, Mol. Phys. 17, 197(1969)[Pulay force](in Japanese)
(5)S. Yu. Savrasov and D. Yu. Savrasov, Phys. Rev. B46, 12181(1992)[FP-LMTO][Total energies and forces]
(6)N. L. Doltsinis and D. S. Kosov, J. Chem. Phys., Vol. 122, No. 14, 144101(2005)[CPMD][Excited state gradient][DF linear response][New route][Implicit differentiation][TDDFT][Appendix: Third functional derivatives of the exchange-correlation functional]

Mesh, Adaptive coordinates [Content]

(1)F. Gygi, Phys. Rev. 48, 11692(1993)[Adaptive coordinates]
(2)A. Devenyi, K. Cho, T. A. Arias and J. D. Joannopoulos, Phys. Rev. B49, 13373(1994)[Adaptive Riemannian metric]
(3)D. R. Hamann, Phys. Rev. B51, 9508(1995)[Adaptive curvilinear]
(4)E. Tsuchida and M. Tsukada, Solid State Communications, Vol. 94, No. 1, 5(1995)[FEM]
(5)D. R. Hamann, Phys. Rev. B51, 7337(1995)[Adaptive curvilinear]
(6)F. Gygi, Phys. Rev. B51, 11190(1995)[Adaptive coordinates]
(7)F. Gygi and G. Galli, Phys. Rev. B52, R2229(1995)[Adaptive coordinates]
(8)E. Tsuchida and M. Tsukada, Phys. Rev. B54, 7602(1996)[Adaptive finite FEM]
(9)G. Zumbach, N. A. Modine and E. Kaxiras, Solid State Communications, Vol. 99, No. 2, 57(1996)[Adaptive coordinates]
(10)D. R. Hamann, Phys. Rev. B54, 1568(1996)[Generalized-gradient][Adaptive curvilinear]
(11)E. L. Briggs, D. J. Sullivan and J. Bernholc, Phys. Rev. B54, 14362(1996)[Multigrid]
(12)N. A. Modine, G. Zumbach and E. Kaxiras, Phys. Rev. B55, 10289(1997)[Adaptive coordinates]
(13)J. M. Perez-Jorda, Phys. Rev. B58, 1230(1998)[Variational plane-wave][Adaptive coordinates]
(14)T. Ono and K. Hirose, Phys. Rev. Lett., Vol. 82, No. 25, 5016(1999)[Timesaving double-grid]
(15)D. R. Hamann, Phys. Rev. B63, 075107(2001)[Global and local adaptive coordinates]
(16)K. Hirose, T. Ono, Y. Fujimoto and S. Tsukamoto, "First-Principles Calculations in Real-Space Formalism - Electronic Configurations and Transport Properties of Nanostructures - ", Imperial College Press, London (2005)
(17)T. Ono and K. Hirose, Phys. Rev. 72, 085115(2005)[Time-saving double-grid technique]

Useful Papers(Method, etc.) [Content]

[6]J. Ihm, A. Zunger and M. L. Cohen, J. Phys. C, 12, 4409(1979)

(Original papers of band calculations)
(1)E. Wigner and F. Seitz, Phys. Rev. 43, 804(1933)(Wigner-Zeitz)
E. Wigner and F. Seitz, Phys. Rev. 46, 509(1934)
(2)C. Herring, Phys. Rev. 57, 1169(1940)(OPW)
C. Herring and A. G. Hill, Phys. Rev. 58, 132(1940)
(3)J. C. Slater, Phys. Rev. 51, 846(1937) for APW
J. C. Slater, Phys. Rev. 92, 603(1953)
M. M. Saffren and J. C. Slater, Phys. Rev. 92, 1126(1953)
(4)O. K. Andersen, Phys. Rev. B12, 3060(1975) for LAPW and LMTO
(5)J. Korringa, Physica 13, 392(1947) for KKR
(6)W. Kohn and N. Rostoker, Phys. Rev. 94, 1111(1954) for KKR
(7)P. Soven, Phys. Rev. 156, 809(1967) for CPA
(7')H. Ehrenreich and L. M. Schwartz, "The Electronic Structure of Alloys", Solid State Physics, Vol. 31, 149 - 286(1976), Academic Press (CPA)
(8)R. Haydock, V. Heine and M. J. Kelly, J. Phys. C8, 2591(1975) for recursion method
(FLAPW)
(1)H. Krakauer, M. Posternak and A. J. Freeman, Phys .Rev. B19, 1706(1979)
(2)E. Wimmer, H. Krakauer, M. Weinert and A. J. Freeman, Phys. Rev. B24, 864(1981)
(3)M. Weinert, E. Wimmer and A. J. Freeman, Phys. Rev. B26, 4571(1982)
(4)L. F. Mattheiss and D. R. Hamann, Phys. Rev. B28, 4227(1983)

(Calculational method) [Content]
[Path integral]
(1)D. Marx and M. Parrinello, Z. Phys. B95, 143(1994)
(2)H. P. Cheng, R. M. Barnett and U. Landman, Chemical Phys. Lett., 237, 161(1995)
(3)D. Marx and M. Parrinello, J. Chem. Phys. 104(11), 15 March, 1996
(4)M. B. Tucherman, D. Marx, M. L. Klein and M. Parrinello, J. Chem. Phys. 104(14), 8 April, 1996

[Integration] of Brillouin zone (in Japanese)
(0)O. Jepsen and O. K. Andersen, Solid State Communications 9, 1763(1971)
(1)G. Lehmann and M. Taut, phys. stat. sol.(b)54, 469(1972)
(2)D. J. Chadi and M. L. Cohen, Phys. Rev. B8, 5747(1973)
(3)J. Lath and A. J. Freeman, Phys. Rev. B11, 2109(1975)
(4)H. J. Monkhorst and J. D. Pack, Phys. Rev. B13, 5188(1976)
(5)J. D. Pack and H. J. Monkhorst, Phys. Rev. B15, 1748(1977)[Reply]
(6)P. E. Blöchl, G. Jepsen and O. K. Andersen, Phys. Rev. B49, 16223(1994)
(7)C. J. Pickard and M. C. Payne, Phys. Rev. B59, 4685(1999)
(8)J. A. O. Bruno, N. L. Allan and T. H. K. Barron, J. Phys.: Condens. Matter 12, 549(2000)[Simple refinement]
(9)M. Matsumoto, M. Tokii and S. Wakoh, Journal of the Physical Society of Japan, Vol. 73, No. 7, 1870(2004)[Improvement][Compton profile]
(10)R. A. Evarestov and V. P. Smirnov, Phys. Rev. B70, 233101(2004)[Modification of the Monkhorst-Pack special points][DFT][HF]
(11)O. Shchyglo, et al., Phys. Rev. B72, 140201(R)(2005)[Topological k-space refinement][Configurational energy][Alloy]
(12)M. Methfessel and A. T. Paxton, Phys. Rev. B40, 3616(1989)[High-precision sampling][Broadening]

(13)L. Kleinman, Phys. Rev. B28, 1139(1983)
(14)O. Jepsen and O. K. Andersen, Phys. Rev. B29, 5965(1984)[Comment]

[Löwdin perturbation]
(1)P. Loewdin, J. Chem. Phys. 19, 1396(1951)
(2)D. Brust, Phys. Rev. 134, A1337(1964)

[DFPT][Content]
(1)S. Baroni, P. Giannozi and A. Testa, Phys. Rev. Lett., 58, 1861(1987)
(2)P. Giannozi, S. de Gironcoli, P. Pavone and S. Baroni, Phys. Rev. B43, 7231(1991)
(3)S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozi, Review of Modern Physics, Vol. 73, 515(2001)
(4)D. Vanderbilt and R. Resta, "Conceptual Foundations of Materials - A Standard Model for Ground- and Excited-State Properties -", Chapter 5, pp. 139 - 163, (Elsevier, 2006), ed. S. G. Louie and M. L. Cohen
[Berry's phase]
(1)R. Resta, J. Phys.: Condens. Matter 12, R107(2000)
[Polarization]
(1)R. D. King-Smith and D. Vanderbilt, Phys. Rev. B47, 1651(1993)
[Maximally Localized (generalized) Wannier Functions]
(1)N. Marzari and D. Vanderbilt, Phys. Rev. B56, 12847(1997)[Composite energy band]
(2)I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B65, 035109(2001)[Entangled energy band]

[MFFT]
(1)"MFFT: A PACKAGE FOR TWO- AND THREE-DIMENSIONAL VECTORIZED DISCRETE FOURIER TRANSFORMS", A. Nobile and V. Roberto, Computer Physics Communications 42, p233-247(1986), North-Holland, Amsterdam
(2)"EFFICIENT IMPLEMENTATION OF MULTIDIMENSIONAL FAST FOURIER TRANSFORMS ON A CRAY X-MP", A. Nobile and V. Roberto, Computer Physics Communications 40, p189-201(1986), North-Holland, Amsterdam

[Useful papers II for any calculations] [Content]
(1)J. M. Perez-Jorda and W. Yang, J. Chem. Phys. 104(20), 8003(1996)
"A concise redefinition of the solid spherical harmonics and its use in fast multipole methods"
(2)M. R. Pederson, B. M. Klein and J. Q. Broughton, Phys. Rev. B38, 3825(1988)
"Simulated annealing with floating Gaussians: Hellmann-Feynman forces without corrections"
(3)H. Hosoya, J. Phys. Chem. A, 101, 418(1997)
"Hierarchical Structure of the Atomic Orbital Wave Functions of D-Dimensional Atom"
(It is not necessary to solve Schrödinger equation!?)
(4)A. R. Williams and J. Soler, Bull. Am. Phys. Soc.,32, 562(1987)
(Acceleration of steepst descent method)
(5)D. Singh, H. Krakauer and C. S. Wang, Phys. Rev. B34, 8391(1986)
(Broyden method)
Related: D. D. Johnson, Phys. Rev. B38, 12807(1988)
(6)G. P. Kerker, Phys. Rev. B23, 3082(1981)
(Kerker method)
(7)F. Mauri, G. Galli and R. Car, Phys. Rev. B47, 9973(1993)
(8)F. Mauri and G. Galli, Phys. Rev. B50, 4316(1994)
(Non orthogonalized method for update basis functions)
(9)T. A. Arias, M. C. Payne and J. D. Joannopoulos, Phys. Rev. B45, 1538(1992)
(Arias method)
(10)M. P. Teter, M. C. Payne and D. C. Allan, Phys. Rev. B40, 12255(1989)
(Pre-condition, Oscilation of charge density)

(Material science, etc)
[Surfaces]
(1)H. Lim, K. Cho, I. Park, J. D. Joanopoulos and E. Kaxiras, Phys. Rev. B52, 17231(1995)
"Ab initio study of hydrogen adsorption on the Si(111)-(7X7) surface"
(2)H. Ishida and K. Terakura, Phys. Rev. B40, 11519(1989)
"Coverage dependence of the electronic structure of potassium adatoms on the Si(001)-(2X1) surface"

[Pressure]
(1)R. M. Wentzcovitch, J. L. Martins and G. D. Price, Phys. Rev. Lett.,70, 3947(1993)
"Ab initio Molecular Dynamics with Variable Cell Shape: Application to MgSiO₃"
The first paper of automatic optimization for unit cell surfaces.

(2)R. M. Wentzcovitch, W. W. Schulz and P. Allen, Phys. Rev. Lett.,72, 3389(1994)
"VO₂: Peierls or Mott-Hubbard? A View from Band Theory"
(3)M. Bernasconi, G. L. Chiarotti, P. Focher, S. Scandolo, E. Tosatti and M. Parrinello, J. Phys. Chem. Solids 56, 501(1995)
"FIRST-PRINCIPLE-CONSTANT PRESSURE MOLECULAR DYNAMICS"
(4)Y. Tateyama, T. Ogitsu, K. Kusakabe and S. Tsuneyuki, Phys. Rev. B54, 14994(1996)
"Constant-pressure first-principles studies on the transition states of the graphite-diamond transformation"

[Magnetic]
(1)Taizo Sasaki, Andrew M. Rappe, and Steven G. Louie, "Ab initio optimized pseudopotential calculations of magnetic systems", Phys. Rev. B52, 12760(1995)
(2)E. G. Moroni, G. Kresse, J. Hafner and J. Furthmuller, "Ultrasoft pseudopotentials applied to magnetic Fe, Co and Ni: From atoms to solids", Phys. Rev. B56, 15629(1997)

Useful books (English) [Content]

[7]V. L. Moruzzi, J. F. Janak and A. R. Williams, 'Calculated Electronic Properties of Metals'(Pergamon, New York 1978)
Database of electronic strutures for a variety of elements(From H to In).

(Continuance)
(1)V. L. Moruzzi and C. B. Sommers, 'Calculated Electronic Properties of Ordered Alloys:A Handbook(The Elements and their 3d/3d and 4d/4d alloys)', World Scientific

(With source codes of band calculations)
(1)T. L. Loucks, 'Augmented Plane Wave Method'(Benjamin/Cummings, 1967)
(2)H. Skriver, 'The LMTO method'(Springer-Verlag, 1984)

(Detailed description of band calculation, DFT, etc.)
(1)D. J. Singh, 'Planewaves Pseudopotentials and the LAPW Method', Kluwer Academic Publishers, Boston, 1994
(2)Electronic Structure and Physical Properties of Solids: The Uses of the LMTO method, edited by Hugues Dreysse, Lecture Notes on Physics, Vol. 535(Springer-Verlag, New York, 2000)
(3)M. Springborg, 'Methods of Electronic-Structure Calculations: From Molecules to Solids', WILEY SERIES IN THEORETICAL CHEMISTRY
(4)Lecture Notes in Physics, "A Primer in Density Functional Theory", C. Fiolhais, F. Nogueira, M. Marques (Eds.), Springer
(5)J. Kohanoff, 'Electronic Structure Calculations for Solid and Molecules - Theory and Computational methods', Cambridge
(6)Lecture Notes in Physics, 'Time-Dependent Density Functional Theory', M. A. L. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, E. K. U. Gross (Eds.), Springer
(7)R. M. Martin, 'Electronic Structure: Basic Theory and Methods', Cambridge University Press, 2004 [There is the japanese edition.]
(8)D. S. Sholl and J. A. Steckel, "Density Functional Theory", John Wiley & Sons, Inc., 2009. [There is the japanese edition.]

(Etc.)
(1)C. J. Bradley and A. P. Cracknell, CLARENDON PRESS, Oxford 1972, "THE MATHEMATICAL THEORY OF SYMMETRY IN SOLIDS", Group theory

Author's recomendation [New papers][Content]

(1)T. Fujiwara and T. Hoshi, "Optimized Ultrasoft Pseudopotentials", Journal of Physical Society of Japan, Vol 66, No. 6, p1723(1997)
(2)G. Kresse and J. Furthmeuller, "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set", Phys. Rev. B54, 11169(1996)
(3)E. Hernandez, M. J. Gillan and C. M. Goringe, "Basis function for linear-scaling first-principles calculations", Phys. Rev. B55, 13485(1997)
(4)C. M. Goringe, E. Hernandez, M. J. Gillan and I. J. Bush, "Linear-scaling DFT-pseudopotential calculations on parallel computers", Computer Physics Communications, 102, p1(1997)
(5)P. D. Haynes and M. C. Payne, "Localised spherical-wave basis set for O(N) total energy pseudopotential calculations", Computer Physics Communications, 102, p17(1997)
(6)W. Yang, "Absolute-energy-minimum principles for linear-scaling electronic structure calculations", Phys. Rev. B56, 9294(1997)
(7)M. Fuchs, M. Bockstedte, E. Pehlke and M. Scheffler, Phys. Rev. B57, 2134(1998)
(8)A. Franceschettl and A. Zunger, Nature, Vol. 402, 4 November, 60(1999)
(9)E. Sjöstedt, L. Nordström and D. J. Singh, Solid State Communications 114, 15(2000)[APW+lo]
First paper for "APW+lo"(lo: Local Orbital) method
(10)S. Y. Savrasov, G. Kotliar andf E. Abrahams, Nature, Vol. 410, 12. April, 793(2001)[DMFT][TB-LMTO][Correlated electron]
"DMFT:Dynamical Mean-Field Theory"
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Enzymatic reaction in Ribozyme
(12)T. Thonhauser, C. Ambrosch-Draxl and D. J. Singh, Solid State Communications 124, 275(2002)[LAPW][Stress][Pressure]
Calculations of stress and pressure within LAPW
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Electron-phonon interaction
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Analytic second variational derivative of Exc
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[Uniform magnetic field][Periodic supercell]
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[Anomalous Hall effect][Magnetic monopole]
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[VASP][Global space-group optimization problem][Finding the stablest crystal structure][Without constraints]
(18)N. Mounet and N. Marzari, Phys. Rev. B71, 205214(2005)
[PWSCF][Structural][Vibrational][Thermodynamic][Derivative][Diamond and graphite]
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[Dilute ferromagnetism in semiconductors][Guides and misguides by theory]
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[Fully ab initio][Finite-size correction][Charged-defect supercell calculation]
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[Revisiting][Formulation][Charged defect in Solids]

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