第一原理分子動力学プログラム STATE Senri Wiki

References †

Electronic structure

• Richard M. Martin, Electronic Structure: Basic Theory and Practical Methods.
• M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).

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 (1991).

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 (1996).
• G. Kresse and J. Furthmuller, Comp. Mat. Sci. 6. 15 (1996).
  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, 1343 (1985).

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 (1976).

Nudged elastic band and quenched molecular dynamics methods

• H. Jonsson, G. Mills, and K. W. Jacobsen, "Nudged elastic band method for finding minimum energy paths of transitions," in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998), p 385. (pdf copy)
• G. Henkelman, B. P. Uberuaga, and H. Jonsson, J. Chem. Phys. 113, 9901 (2000).
• See also Hannes Jonsson's publication page

Dipole correction

• J. Neugebauer and M. Scheffler, Phys. Rev. B 46, 16067 (1992).
• 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. B 80, 165411 (2009)