| Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set | 1996/10/15 | English | 3,247 |
| Projector augmented-wave method | 1994/12/15 | English | 2,405 |
| From ultrasoft pseudopotentials to the projector augmented-wave method | 1999/01/15 | English | 2,144 |
| Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | 1988/01/15 | English | 1,945 |
| Ab initiomolecular dynamics for liquid metals | 1993/01/01 | English | 1,216 |
| Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | 1994/05/15 | English | 715 |
| Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study | 1998/01/15 | English | 428 |
| Accurate and simple analytic representation of the electron-gas correlation energy | 1992/06/15 | English | 408 |
| Self-interaction correction to density-functional approximations for many-electron systems | 1981/05/15 | English | 392 |
| Separable dual-space Gaussian pseudopotentials | 1996/07/15 | English | 355 |
| Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | 1992/09/15 | English | 338 |
| Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | 1990/04/15 | English | 308 |
| Density-functional approximation for the correlation energy of the inhomogeneous electron gas | 1986/06/15 | English | 283 |
| Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals | 1999/03/15 | English | 242 |
| Efficient pseudopotentials for plane-wave calculations | 1991/01/15 | English | 227 |
| Ab initiomolecular dynamics for open-shell transition metals | 1993/11/01 | English | 212 |
| Bond-orientational order in liquids and glasses | 1983/07/15 | English | 198 |
| High-precision sampling for Brillouin-zone integration in metals | 1989/08/15 | English | 190 |
| Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties | 1998/09/15 | English | 179 |
| Interpretation of Raman spectra of disordered and amorphous carbon | 2000/05/15 | English | 170 |
| Band theory and Mott insulators: HubbardUinstead of StonerI | 1991/07/15 | English | 170 |
| Relativistic separable dual-space Gaussian pseudopotentials from H to Rn | 1998/08/15 | English | 167 |
| Improved tetrahedron method for Brillouin-zone integrations | 1994/06/15 | English | 132 |
| Generalized gradient approximation for the exchange-correlation hole of a many-electron system | 1996/12/15 | English | 127 |
| Density-functional method for nonequilibrium electron transport | 2002/03/22 | English | 124 |
| Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies | 1986/10/15 | English | 115 |
| Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators | 1995/08/15 | English | 114 |
| Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals | 1984/06/15 | English | 113 |
| Maximally localized generalized Wannier functions for composite energy bands | 1997/11/15 | English | 105 |
| Computer simulation of local order in condensed phases of silicon | 1985/04/15 | English | 102 |