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[资源] DFT理论基础论文集 Seminal papers in the development of Density Functional Theory

DFT发展中的经典论文
给实验室后面的师弟，也给自己整理、补充一下，不要整天算DFT不知道K-S方程，不要看，说得就是你
粗粗看了一下，缺了Spin polarized的部分和一些比较新的vdwz修正，以后再整理

出处:https://camtools.cam.ac.uk/wiki/ ... f/dft%20papers.html

Seminal papers in the development of Density Functional Theory

The following list is mostly based on total citation, but with a significant subjective element and also includes highly cited review papers. The list is under construction, feel free to suggest amendments.

1964 P. Hohenberg and W. Kohn, Phys. Rev. 136, B864.
Inhomogeneous Electron Gas

1965 W. Kohn and L. J. Sham, Phys. Rev. 140, A1133
Self-Consistent Equations Including Exchange and Correlation Effects

1979 Hamann DR, Schluter M, Chiang C, Physical Review Letters 43 (20): 1494-1497
Norm-conserving pseudopotentials

1982 Bachelet GB, Hamann DR, Schluter M, PHYSICAL REVIEW B 26 (8): 4199-4228
Pseudopotentials that work - from H to Pu

1982 Kleinman L, Bylander DM, Physical Review Letters 48 (20): 1425-1428
Efficacious form for model pseudopotentials

1984 Runge E, Gross EKU, Physical Review Letters 52 (12): 997-1000
Density-functional theory for time-dependent systems

1985 Car R, Parrinello M, Physical Review Letters 55 (22): 2471-2474
Unified approach for molecular-dynamics and density-functional theory

1990 Vanderbilt D, Physical Review B 41 (11): 7892-7895 APR 15
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

1991 Ziegler T, Chemical Reviews 91 (5): 651-667 JUL-AUG
Approximate density functional theory as a practical tool in molecular energetics and dynamics

1991 Troullier N, Martins JL, Physical Review B 43 (3): 1993-2006 JAN 15
Efficient pseudopotentials for plane-wave calculations

1992 Perdew JP, Chevary JA, Vosko SH, et al., Physical Review B 46 (11): 6671-6687 SEP 15
Atoms, molecules, solids, and surfaces - applications of the generalized gradient approximation for exchange and correlation

1992 Payne MC, Teter MP, Allan DC, et al., Reviews of Modern Physics 64 (4): 1045-1097 OCT
Iterative minimization techniques for abinitio total-energy calculations - molecular-dynamics and conjugate gradients

1993 Johnson BG, Gill PMW, Pople JA, Journal of Chemical Physics 98 (7): 5612-5626 APR 1
The performance of a family of density functional methods

1993 Kresse G, Hafner J, Physical Review B 47 (1): 558-561 JAN 1
Abinitio molecular-dynamics for liquid-metals

1994 Kresse G, Hafner J, Physical Review B 49 (20): 14251-14269 MAY 15
Ab-initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium

1994 Blochl PE, Physical Review B 50 (24): 17953-17979 DEC 15
Projector augmented-wave method

1996 Kresse G, Furthmuller J, Physical Review B 54 (16): 11169-11186 OCT 15
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

1996 Kresse G, Furthmuller J, Computational Materials Science 6 (1): 15-50 JUL
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

1996 Perdew JP, Burke K, Ernzerhof M, Physical Review Letters 77 (18): 3865-3868 OCT 28
Generalized gradient approximation made simple

1996 Scott AP, Radom L, Journal of Physical Chemistry 100 (41): 16502-16513 OCT 10
Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors,

1997 Sanchez-Portal D, Ordejon P, Artacho E, et al., International Journal of Quantum Chemistry 65 (5): 453-461 DEC 5
Density-functional method for very large systems with LCAO basis sets,

1997 Marzari N, Vanderbilt D, Physical Review B 56 (20): 12847-12865 NOV 15
Maximally localized generalized Wannier functions for composite energy bands,

1999 Goedecker S, Reviews of Modern Physics 71 (4): 1085-1123 JUL
Linear scaling electronic structure methods,

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