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 · 68.3K citations

Numerical Analysis, Spectral Theory, Wave Vector +19

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 15.9K citations

Materials Science, First-principles Norm-conserving Pseudopotentials, Transition Metal Chalcogenides +13

Ground State of the Electron Gas by a Stochastic Method

David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.1K citations

Quantum Dynamic, Quantum Liquid, Quantum Lattice System +19

Savitzky-Golay Smoothing Filters

William H. Press, Saul A. Teukolsky · Computers in Physics · 1990 · 11.6K citations · Full text

Filtering Technique, Filter Design, Inverse Problems +3

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.6K citations · Full text

Molecular Solid, Crystalline Silicon, Engineering +15