Relaxation of Crystals with the Quasi-Newton Method

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations

Natural Sciences, Chemistry, Physics +14

Ground State of the Electron Gas by a Stochastic Method

David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.2K citations

Natural Sciences, Physics, Condensed Matter Physics +16

Savitzky-Golay Smoothing Filters

William H. Press, Saul A. Teukolsky · Computers in Physics · 1990 · 11.8K citations · Full text

Computing, Aerospace Engineering, Optics +2

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15