M. C. Payne

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11

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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartók, M. C. Payne, Risi Kondor et al. · Physical Review Letters · 2010 · 3.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

Periodic boundary conditions in<i>ab initio</i>calculations

Guy Makov, M. C. Payne · Physical review. B, Condensed matter · 1995 · 3K citations

Natural Sciences, Physics, Computational Chemistry +12