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計算材料學(xué)是一個非常典型的交叉學(xué)科，需要深厚的量子化學(xué)知識，很多人急于求成過分看重軟件的使用，讓這門學(xué)科幾乎成了一門玄學(xué)！

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Seminal papers in the development of Density Functional Theory

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 CorrelationEffects

1969?Meyer, A., & Young, W. H. Physical Review Letters , 23 (17), 973.

Pseudopotentials, Muffin Tins, and Fermi-Surface Anisotropiesin the Alkalis

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

Norm-conserving pseudopotentials

1982 Bachelet GB, Hamann DR, SchluterM, PHYSICAL REVIEW B 26 (8): 4199-4228

Pseudopotentials that work – from H to Pu

1982 Kleinman L, Bylander DM, PhysicalReview 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. Physicalreview letters, , 51(20): 1888.

Density-functional theory of the energy gap

1984 Runge E, Gross EKU, PhysicalReview Letters 52 (12): 997-1000

Density-functional theory for time-dependent systems

1985 Car R, Parrinello M, PhysicalReview Letters 55 (22): 2471-2474

Unified approach for molecular-dynamics and density-functionaltheory

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

Soft self-consistent pseudopotentials in a generalizedeigenvalue formalism

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

Approximate density functional theory as a practical tool inmolecular energetics and dynamics

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

Efficient pseudopotentials for plane-wave calculations

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

Band theory and Mott insulators: Hubbard U instead 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 thegeneralized gradient approximation for exchange and correlation

1992 Payne MC, Teter MP, Allan DC, etal., Reviews of Modern Physics 64 (4): 1045-1097 OCT

Iterative minimization techniques for abinitio total-energycalculations – 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 on theHarris-functional approximation coupled with the generalized-gradient approximation

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

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

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, PhysicalReview 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 and generalized-gradientcalculations of the structural properties of semiconductors.

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

Density-functional calculation of the electronic structure andequilibrium geometry of iron pyrite (FeS2).

1994? S?derlind, 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., S?derlind, 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, Hafner J, PhysicalReview B 49 (20): 14251-14269 MAY 15

Ab-initio molecular-dynamics simulation of the liquid-metalamorphous-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 and surface geometryof beryllium.

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

Gradient correction for positron states in solids.

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

Use of the generalized gradient approximation inpseudopotential calculations of solids.

1996 Kresse G, Furthmuller J, PhysicalReview B 54 (16): 11169-11186 OCT 15

Efficient iterative schemes for ab initio total-energycalculations 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 metalsand 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 ofPhysical Chemistry 100 (41): 16502-16513 OCT 10

Harmonic vibrational frequencies: An evaluation ofHartree-Fock, Moller-Plesset, quadratic configuration interaction, densityfunctional theory, and semiempirical scale factors

1997 Sanchez-Portal D, Ordejon P,Artacho E, et al., International Journal of Quantum Chemistry 65 (5): 453-461DEC 5

Density-functional method for very large systems with LCAObasis sets

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

Maximally localized generalized Wannier functions for compositeenergy 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 the electronic structure andspectra of strongly correlated systems: dynamical mean-field theory.

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

First-principles calculations of the electronic structure andspectra of strongly correlated systems: the LDA+ U method.

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 the structural stability ofnickel oxide: An LSDA+ U study.

1999? Kohn, W. Reviews ofModern Physics?,?71?(5), 1253.

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

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

Linear scaling electronic structure methods in chemistry andphysics

1999? Kresse, G., & Joubert,D. PhysicalReviewB?,?59?(3),1758.

From ultrasoftpseudopotentials 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 the exchange-correlationenergy: a third generation of density functionals. In A primer in densityfunctional theory

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

Electronic structure and bonding of intergranular glassy filmsin polycrystalline Si3N4: Ab initio studies and classicalmolecular dynamics simulations.

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

Calculations of Hubbard U from first-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 undoped cuprates fromhybrid 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 of neptunium dioxide.

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

Density functional theory: a practical introduction .

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

Reproducibility in density functional theory calculations ofsolids.

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

Making the most of materials computations.

計算量子化學(xué)線上培訓(xùn)班

其實不僅是初學(xué)者，對于一些已經(jīng)使用計算發(fā)表文章的學(xué)者，他們對理論可能也有點糊里糊涂。深圳華算科技有限公司聯(lián)合源資信息科技（上海）有限公司、路漫學(xué)術(shù)、呂梁云計算中心、深圳市清新電源研究院制作計算量子化學(xué)線上培訓(xùn)班38課。課程內(nèi)容包含計算量子化學(xué)理論基礎(chǔ)、電子結(jié)構(gòu)計算、量化計算軟件與VASP入門精講四大部分。

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