M. C. Payne

<i>Ab initio</i>molecular dynamics: Analytically continued energy functionals and insights into iterative solutions

T. A. Arias, M. C. Payne, J. D. Joannopoulos · Physical Review Letters · 1992 · 247 citations

Engineering, Computational Chemistry, Chemistry +20

<i>Ab initio</i>molecular dynamics on the Ge(100) surface

M. Needels, M. C. Payne, J. D. Joannopoulos · Physical Review Letters · 1987 · 156 citations

Engineering, Physics, -Symmetry Dimer Model +13

Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations

R. D. King-Smith, M. C. Payne, J. S. Lin · Physical review. B, Condensed matter · 1991 · 144 citations

Quantum Dynamic, Engineering, Nonlocal Parts +16

<i>Ab</i><i>initio</i>determination of the structure of a grain boundary by simulated quenching

M. C. Payne, Paul D. Bristowe, J. D. Joannopoulos · Physical Review Letters · 1987 · 107 citations

Engineering, Granular Medium, Electronic Structure +18

Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach

Chris J. Pickard, Björn Winkler, Roger K. Chen et al. · Physical Review Letters · 2000 · 98 citations

Materials Science, Inorganic Chemistry, Structural Properties +13