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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set | Physical Review B | 1996 | 67.1K |
Projector augmented-wave method | Physical Review B | 1994 | 50.6K |
From ultrasoft pseudopotentials to the projector augmented-wave method | Physical Review B | 1999 | 48K |
Special points for Brillouin-zone integrations | Physical Review B | 1976 | 44.7K |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set | Computational Materials Science | 1996 | 41.7K |
The rise of graphene | Nature Materials | 2007 | 30.6K |
Ab initio molecular dynamics for liquid metals | Physical Review B | 1993 | 28.6K |
Comparison of simple potential functions for simulating liquid water | Journal of Chemical Physics | 1983 | 27.8K |
Equation of State Calculations by Fast Computing Machines | Journal of Chemical Physics | 1953 | 25.2K |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Journal of Chemical Physics | 1989 | 24.4K |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Journal of Chemical Physics | 2010 | 23.8K |
Molecular dynamics with coupling to an external bath | Journal of Chemical Physics | 1984 | 21.3K |
Crystal structure refinement with SHELXL | Acta Crystallographica Section C, Structural Chemistry | 2015 | 21.1K |
Accurate and simple analytic representation of the electron-gas correlation energy | Physical Review B | 1992 | 19.9K |
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems | Journal of Chemical Physics | 1993 | 19.3K |
An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments | Journal of Materials Research | 1992 | 18.9K |
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | Physical Review B | 1990 | 17.9K |
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | Physical Review B | 1992 | 17.2K |
Self-interaction correction to density-functional approximations for many-electron systems | Physical Review B | 1981 | 16.7K |
Environmental Applications of Semiconductor Photocatalysis | Chemical Reviews | 1995 | 15.7K |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Physical Review B | 1986 | 15.4K |
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium | Physical Review B | 1994 | 14.6K |
A smooth particle mesh Ewald method | Journal of Chemical Physics | 1995 | 14.5K |