做DFT却不懂K-S方程？让这50篇经典文献给你加油！

华算科技

2018-09-10

计算材料学是一个非常典型的交叉学科，需要深厚的量子化学知识，很多人急于求成过分看重软件的使用，让这门学科几乎成了一门玄学！

我们结合网络资源整理了DFT发展中的50篇经典论文，大家可以想办法去下载原文。

Seminal papers in the development of DensityFunctional Theory

1964 P. Hohenberg andW. Kohn, Phys. Rev. 136, B864.

Inhomogeneous Electron Gas

1965 W. Kohn and L. J.Sham, Phys. Rev. 140, A1133

Self-Consistent Equations Including Exchangeand Correlation Effects

1969  Meyer, A., & Young, W. H. Physical ReviewLetters , 23 (17), 973.

Pseudopotentials, Muffin Tins, andFermi-Surface Anisotropies in the Alkalis

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

1982  Bachelet,G. B., Hamann, D. R., & Schlüter, M. Physical Review B, 26 (8),4199.

Pseudopotentialsthat work: From H to Pu.

1983 Sham L J,Schlüter M. Physical review letters, , 51(20): 1888.

Density-functional theory of the energy gap

1984 Runge E, GrossEKU, Physical Review Letters 52 (12): 997-1000

Density-functional theory for time-dependentsystems

1985 Car R, ParrinelloM, Physical Review Letters 55 (22): 2471-2474

Unified approach for molecular-dynamics anddensity-functional theory

1990 Vanderbilt D,Physical Review B 41 (11): 7892-7895 APR 15

Soft self-consistent pseudopotentials in ageneralized eigenvalue formalism

1991 Ziegler T,Chemical Reviews 91 (5): 651-667 JUL-AUG

Approximate density functional theory as apractical tool in molecular energetics and dynamics

1991 Troullier N,Martins JL, Physical Review B 43 (3): 1993-2006 JAN 15

Efficient pseudopotentials for plane-wavecalculations

1991  Anisimov, V. I., Zaanen, J., & Andersen,O. K. Physical Review B , 44 (3), 943.

Band theory and Mott insulators: Hubbard Uinstead of Stoner I.

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 andcorrelation

1992 Payne MC, TeterMP, Allan DC, et al., Reviews of Modern Physics 64 (4): 1045-1097 OCT

Iterative minimization techniques for abinitiototal-energy calculations - molecular-dynamics and conjugate gradients

1992 Kobayashi, K.,Kurita, N., Kumahora, H., & Tago, K. Physical Review B , 45 (19), 11299.

Molecular-bond-energy calculations based onthe Harris-functional approximation coupled with the generalized-gradientapproximation

1992  Kobayashi, K., Kurita, N., Kumahora, H.,Tago, K., & Ozawa, K. Physical Review B , 45 (23), 13690.

Nonlocal-density-functional bond-energycalculations of cage-shaped carbon fullerenes C32 and C60

1993 Johnson BG, GillPMW, Pople JA, Journal of Chemical Physics 98 (7): 5612-5626 APR 1

The performance of a family of densityfunctional methods

1993 Kresse G, HafnerJ, Physical Review B 47 (1): 558-561 JAN 1

Abinitio molecular-dynamics for liquid-metals

1994  Filippi, C., Singh, D. J., & Umrigar, C.J. Physical Review B , 50 (20), 14947.

All-electron local-density andgeneralized-gradient calculations of the structural properties ofsemiconductors.

1994 Zeng, Y., &Holzwarth, N. A. W. Physical Review B , 50 (12), 8214.

Density-functional calculation of theelectronic structure and equilibrium geometry of iron pyrite (FeS₂).

1994  Söderlind,P., Eriksson, O., Johansson, B., & Wills, J. M. Physical Review B , 50(11),7291.

Electronicproperties of f-electron metals using the generalized gradient approximation. 

1994  Ahuja, R., Auluck, S., Söderlind, P.,Eriksson, O., Wills, J. M., & Johansson, B. Physical Review B , 50 (15),11183.

Fermi surface of noble metals: Full-potentialgeneralized-gradient-approximation calculations.

1994 Kresse G, HafnerJ, Physical Review B 49 (20): 14251-14269 MAY 15

Ab-initio molecular-dynamics simulation of theliquid-metal amorphous-semiconductor transition in germanium

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

Projector augmented-wave method

1995  Holzwarth, N. A. W., & Zeng, Y. (1995).Physical Review B , 51 (19), 13653.

Density-functional calculation of the bulk andsurface geometry of beryllium.

1995  Barbiellini, B., Puska, M. J., Torsti, T.,& Nieminen, R. M. Physical Review B , 51 (11), 7341.

Gradient correction for positron states insolids.

1995  Juan, Y. M., Kaxiras, E., & Gordon, R. G.Physical Review B , 51 (15), 9521.

Use of the generalized gradient approximationin pseudopotential calculations of solids.

1996 Kresse G, FurthmullerJ, Physical Review B 54 (16): 11169-11186 OCT 15

Efficient iterative schemes for ab initiototal-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 energycalculations for metals and semiconductors using a plane-wave basis set

1996 Perdew JP, BurkeK, Ernzerhof M, Physical Review Letters 77 (18): 3865-3868 OCT 28

Generalized gradient approximation made simple

1996 Scott AP, RadomL, Journal of Physical Chemistry 100 (41): 16502-16513 OCT 10

Harmonic vibrational frequencies: Anevaluation of Hartree-Fock, Moller-Plesset, quadratic configurationinteraction, 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 largesystems with LCAO basis sets

1997 Marzari N,Vanderbilt D, Physical Review B 56 (20): 12847-12865 NOV 15

Maximally localized generalized Wannierfunctions for composite energy bands

1997  Anisimov, V. I., Poteryaev, A. I., Korotin,M. A., Anokhin, A. O., & Kotliar, G. Journal of Physics: Condensed Matter ,9 (35), 7359.

First-principles calculations of theelectronic structure and spectra of strongly correlated systems: dynamicalmean-field theory.

1997  Anisimov, V. I., Aryasetiawan, F., &Lichtenstein, A. I. Journal of Physics: Condensed Matter , 9 (4), 767.

First-principles calculations of theelectronic structure and spectra of strongly correlated systems: the LDA+ Umethod.

1998  Dudarev, S. L., Botton, G. A., Savrasov, S.Y., Humphreys, C. J., & Sutton, A. P. Physical Review B , 57 (3), 1505.

Electron-energy-loss spectra and thestructural stability of nickel oxide: An LSDA+ U study.

1999  Kohn, W.Reviews of Modern Physics , 71 (5), 1253.

NobelLecture: Electronic structure of matter—wave functions and density functionals.

1999 Goedecker S,Reviews of Modern Physics 71 (4): 1085-1123 JUL

Linear scaling electronic structure methods inchemistry and physics

1999  Kresse, G.,& Joubert, D. PhysicalReview B , 59 (3), 1758.

Fromultrasoft pseudopotentials to the projector augmented-wave method.

2003  Petukhov, A. G., Mazin, I. I., Chioncel, L.,& Lichtenstein, A. I. Physical Review B , 67 (15), 153106.

Correlated metals and the LDA+ U method.

2003  Engel, E. (pp. 56-122). Springer, Berlin,Heidelberg.

Orbital-dependent functionals for theexchange-correlation energy: a third generation of density functionals. In Aprimer in density functional theory

2005 Rulis, P., Chen,J., Ouyang, L., Ching, W. Y., Su, X., & Garofalini, S. H. (2005). PhysicalReview B , 71 (23), 235317.

Electronic structure and bonding ofintergranular glassy films in polycrystalline Si₃N₄: Abinitio studies and classical molecular dynamics simulations.

2006 Aryasetiawan, F.,Karlsson, K., Jepsen, O., & Schönberger, U. Physical Review B , 74 (12),125106.

Calculations of Hubbard U fromfirst-principles

2007BOOK  Burke, K.Department of Chemistry,University of California , 40.

The ABC of DFT

2010  Rivero, P., de PR Moreira, I., & Illas,F. Physical Review B , 81 (20), 205123.

Electronic structure of single-layered undopedcuprates from hybrid density functional theory.

2010  Wang, B. T., Shi, H., Li, W., & Zhang, P.Physical Review B , 81 (4), 045119.

First-principles LDA+ U and GGA+ U study ofneptunium dioxide.

2011 BOOK：Sholl, D., & Steckel, J. A. John Wiley & Sons.

Density functional theory: a practicalintroduction .

Science 2016  Lejaeghere, K., Bihlmayer, G., Björkman, T.,Blaha, P., Blügel, S., Blum, V., ... & De Gironcoli, S, 351 (6280),aad3000.

Reproducibility in density functional theorycalculations of solids.

Science 2016  Thygesen, K. S., & Jacobsen, K. W. 354(6309), 180-181.

Making the most of materials computations.