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Updated time: 03/30 2024.
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It’s a blog about the theoretical background of VASP or any DFT software.
The resource has below ways:
- classical literature (high impact factor)
- VASP-Wiki
- some professional books have been categorized as
Theory/Quantum mechanics/some websites and books - some literatures maybe not so classical, but could help me understand the flowchart of DFT calculation
- other resource from other people’s blog or websites (see
Summary/other_people_blog/my_summary)
The classical literature (see Endnote: DFT-HCP-Au/DFT classical)
Kresse G, Hafner J. AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS. Physical Review B 1993, 48(17): 13115-13118.
Kresse G, Furthmuller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science 1996, 6(1): 15-50. (#plane-wave-basis-set)
Kresse G, Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B 1996, 54(16): 11169-11186. (#MP-K-Points)
Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B 1999, 59(3): 1758-1775. (#PAW)
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple (vol 77, pg 3865, 1996). Physical Review Letters 1997, 78(7): 1396-1396. (#GGA-functional #PBE)
Heyd J, Scuseria GE, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential. Journal of Chemical Physics 2003, 118(18): 8207-8215. (# Hybrid-functional)
Blöchl PE, Först CJ, Schimpl J. Projector augmented wave method:: ab initio molecular dynamics with full wave functions. Bulletin of Materials Science 2003, 26(1): 33-41. (#PAW)
Blochl PE. PROJECTOR AUGMENTED-WAVE METHOD. Physical Review B 1994, 50(24): 17953-17979. (#PAW)
Kohn W, Sham LJ. Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review 1965, 140(4A): A1133-A1138.
Monkhorst HJ, Pack JD. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS. Physical Review B 1976, 13(12): 5188-5192. (#MP-methods)
VASP-Wiki
professional books
See Theory/Quantum mechanics/some websites and books
Other literatures
Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J Comput Chem 2008, 29(13): 2044-2078.
Grimme S. Density functional theory with London dispersion corrections. WIREs Computational Molecular Science 2011, 1(2): 211-228.
Perdew JP, Ruzsinszky A, Csonka GI, et al. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Physical Review Letters 2008, 100(13).
Other resource
see Summary/other_people_blog/my_summary
Please indicate the source when reprinting. Please verify the citation sources in the article and point out any errors or unclear expressions.