Scaling first-principles plane-wave codes to thousands of processors

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +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 · 9.6K citations

Natural Sciences, Chemistry, Physics +16

Large-scale ab initio total energy calculations on parallel computers

L. J. Clarke, I. Štich, M. C. Payne · Computer Physics Communications · 1992 · 189 citations

Computing, Computer Science, High-performance Computing +12

Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems

Andrew Canning, L.W. Wang, Andrew Williamson et al. · Journal of Computational Physics · 2000 · 182 citations

Natural Sciences, Chemistry, Physics +12

A parallel implementation of the Car-Parrinello method by orbital decomposition

James Wiggs, Hannes Jónsson · Computer Physics Communications · 1994 · 20 citations

Computing, Computer Systems, High-performance Computing +7