The BEST 10 papers for electronic structure calculations
and related fields
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10]( in Japanese) [Top]
[1]R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471(1985)
This is the original paper for Car-Parrinello method.
(Related papers)
(1)T. Oguchi and T. Sasaki, 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)
[2]G. B. Bachelet, D. R. Hamann and M. Schluter, Phys. Rev. B26, 4199(1982)
The first study of the author in a doctral course was to make a code
constructing BHS pseudopotentials.
(Related papers 1)
(1)D. R. Hamann, M. Schluter and C. Chiang, Phys. Rev. Lett., 43, 1494(1979)
(2)L. Kleinman and D. M. Bylander, Phys. Rev. Lett., 48, 1425(1982)
"(1)" is the original paper for norm-conserving pseudopotentials.
(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)
(3)X. Gonze, R. Stumpf and M. Scheffler, Phys. Rev. B44, 8503(1991)
(4)D. D. Koeling and B. N. Harmon, J. Phys. C10, 3107(1977)
"(1)" is the original paper for optimized soft pseudopotentials.
[3]D. Vanderbilt, Phys. Rev. B41, 7892(1990)
This is the original paper for Ultra-soft pseudopotentials.
[4]V. L. Moruzzi, J. F. Janak and A. R. Williams, 'Calculated Electronic Properties of Metals'(Pergamon, New York 1978)
Although this is a book, the author has selected.
(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
[5]O. H. Nielsen and R. M. Martin, Phys. Rev. B32, 3792(1985)
O. H. Nielsen and R. M. Martin, Phys. Rev. B32, 3780(1985)
These are very important papers as for a stress calculation.
[6]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)
Density functional theory(DF) and local density approximation(LDA).
[7]M. T. Yin and M. L. Cohen, Phys. Rev. B26, 3259(1982)
(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)
Description for Hellmann-Feynman forces in the structural optimization.
[8]J. Ihm, A. Zunger and M. L. Cohen, J. Phys. C, 12, 4409(1979)
[9]J. C. Slater, Phys. Rev. 51, 846(1937) <--- APW
O. K. Andersen, Phys. Rev. B12, 3060(1975) <--- LAPW and LMTO
J. Korringa, Physica 13, 392(1947) <--- KKR
W. Kohn and N. Rostoker, Phys. Rev. 94, 1111(1954) <--- KKR
P. Soven, Phys. Rev. 156, 809(1967) <--- CPA
[10]T. L. Loucks, 'Augmented Plane Wave Method'(Benjamin/Cummings,
1967)
H. Skriver, 'The LMTO method'(Springer-Verlag, 1984)
These are also (famous) books for APW and LMTO.
(There are NO japanese researchers in
above lists.)
If you find errors or mistakes, Please teach me by E-mail(kobayashi.kazuaki--@--nims.go.jp :"--@--" --
> "@", for [against spam-mail]).
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