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！
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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.
