第一原理分子動力学プログラム STATE Senri Wiki
開始行:
*References [#i7ec10bd]
Electronic structure
- Richard M. Martin, Electronic Structure: Basic Theory a...
- M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and...
Density functional theory
- P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
- W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
Normconserving pseudopotential
- N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (...
Ultrasoft pseudopotential
- D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
- A. Pasquarello, et al., Phys. Rev. Lett. 69, 1982 (1992).
- K. Lassonone, et al., Phys. Rev. B47, 10142 (1993).
Iterative diagonalization
- G. Kresse and J. Furthmuller, Phys. Rev. B54, 11169 (19...
- G. Kresse and J. Furthmuller, Comp. Mat. Sci. 6. 15 (19...
And references therein.
Original references for Davidson method and RMM-DIIS
- E.R. Davidson, J. Comp. Phys. 17. 87 (1975).
- D. M. Wood and A. Zunger, J. Phys. A: Math. Gen. 18, 13...
Real-space projection of the nolocal pseudopotential
-R. D. King-Smith, et al., Phys. Rev. B44, 13063 (1991).
K-point sampling
- H. J. Monkhorst and J. D. Pack, Phys. Rev. B13, 5188 (1...
Nudged elastic band and quenched molecular dynamics methods
- H. Jonsson, G. Mills, and K. W. Jacobsen, "Nudged elast...
- G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. ...
-See also [[Hannes Jonsson's publication page>https://not...
Dipole correction
- J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 ...
- L. Bengtsson, Phys. Rev. B 59, 12301 (1999)
Effective screening medium (ESM) method
- M. Otani, O. Sugino, Phys. Rev. B 73, 115407 (2006)
- I. Hamada, M. Otani, O. Sugino, Y. Morikawa, Phys. Rev....
終了行:
*References [#i7ec10bd]
Electronic structure
- Richard M. Martin, Electronic Structure: Basic Theory a...
- M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and...
Density functional theory
- P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
- W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
Normconserving pseudopotential
- N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (...
Ultrasoft pseudopotential
- D. Vanderbilt, Phys. Rev. B41, 7892 (1990).
- A. Pasquarello, et al., Phys. Rev. Lett. 69, 1982 (1992).
- K. Lassonone, et al., Phys. Rev. B47, 10142 (1993).
Iterative diagonalization
- G. Kresse and J. Furthmuller, Phys. Rev. B54, 11169 (19...
- G. Kresse and J. Furthmuller, Comp. Mat. Sci. 6. 15 (19...
And references therein.
Original references for Davidson method and RMM-DIIS
- E.R. Davidson, J. Comp. Phys. 17. 87 (1975).
- D. M. Wood and A. Zunger, J. Phys. A: Math. Gen. 18, 13...
Real-space projection of the nolocal pseudopotential
-R. D. King-Smith, et al., Phys. Rev. B44, 13063 (1991).
K-point sampling
- H. J. Monkhorst and J. D. Pack, Phys. Rev. B13, 5188 (1...
Nudged elastic band and quenched molecular dynamics methods
- H. Jonsson, G. Mills, and K. W. Jacobsen, "Nudged elast...
- G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. ...
-See also [[Hannes Jonsson's publication page>https://not...
Dipole correction
- J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 ...
- L. Bengtsson, Phys. Rev. B 59, 12301 (1999)
Effective screening medium (ESM) method
- M. Otani, O. Sugino, Phys. Rev. B 73, 115407 (2006)
- I. Hamada, M. Otani, O. Sugino, Y. Morikawa, Phys. Rev....
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