密度泛函理论

2022-04-12 约 306 字预计阅读 1 分钟

前言

介绍密度泛函理论及计算程序。

注意

Literatures和Books收录于Github。

Hohenberg P, Kohn W. Inhomogeneous electron gas[J]. Physical review, 1964, 136(3B): B864.
Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects[J]. Physical review, 1965, 140(4A): A1133.

Jepson O, Anderson O K. The electronic structure of hcp Ytterbium[J]. Solid State Communications, 1971, 9(20): 1763-1767.
Chadi D J, Cohen M L. Special points in the Brillouin zone[J]. Physical Review B, 1973, 8(12): 5747.
Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations[J]. Physical review B, 1976, 13(12): 5188.
Blöchl P E, Jepsen O, Andersen O K. Improved tetrahedron method for Brillouin-zone integrations[J]. Physical Review B, 1994, 49(23): 16223.

Density-Functional Theory of Atoms and Molecules (Parr, Robert G.Weitao, Robert G. Yang 1994)
The ABC of DFT (Kieron Burke 2007)
Density Functional Theory: A Practical Introduction (David Sholl, ‎Janice A Steckel 2009)
Electronic Structure: Basic Theory and Practical Methods, 2nd Edition (Richard M. Martin 2020)

计算程序