First-principles calculations on Mg/TiB2 interfaces

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.6K citations

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First-principles simulation: ideas, illustrations and the CASTEP code

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Engineering, Material Simulation, Simulation +22

Relaxation of Crystals with the Quasi-Newton Method

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Numerical Analysis, Relaxation Process, Engineering +6

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Kari Laasonen, Alfredo Pasquarello, Roberto Car et al. · Physical review. B, Condensed matter · 1993 · 1.4K citations · Full text

Engineering, Computational Chemistry, Ultrasoft Pseudopotentials +16