Kinetic aspect of CO2 reforming of CH4 on Ni(1 1 1): A density functional theory calculation

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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

Engineering, First-principles Pseudopotentials, Functional Analysis +19

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations

Engineering, Computational Chemistry, Chemistry +16

Self-interaction correction to density-functional approximations for many-electron systems

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.5K citations · Full text

Total Energy, Quantum Science, Self-interaction Correction +15

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.5K citations

Numerical Analysis, Engineering, Computational Chemistry +17