| # | Title | Journal | Year | Citations |
|---|
| 1 | Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set | Physical Review B | 1996 | 88,250 |
| 2 | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Physical Review B | 1988 | 86,607 |
| 3 | Projector augmented-wave method | Physical Review B | 1994 | 66,022 |
| 4 | From ultrasoft pseudopotentials to the projector augmented-wave method | Physical Review B | 1999 | 61,625 |
| 5 | Special points for Brillouin-zone integrations | Physical Review B | 1976 | 55,073 |
| 6 | Ab initiomolecular dynamics for liquid metals | Physical Review B | 1993 | 35,096 |
| 7 | Accurate and simple analytic representation of the electron-gas correlation energy | Physical Review B | 1992 | 22,081 |
| 8 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism | Physical Review B | 1990 | 20,195 |
| 9 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation | Physical Review B | 1992 | 19,217 |
| 10 | Self-interaction correction to density-functional approximations for many-electron systems | Physical Review B | 1981 | 18,412 |
| 11 | Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium | Physical Review B | 1994 | 17,829 |
| 12 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Physical Review B | 1986 | 16,966 |
| 13 | Optical Constants of the Noble Metals | Physical Review B | 1972 | 16,775 |
| 14 | Efficient pseudopotentials for plane-wave calculations | Physical Review B | 1991 | 14,468 |
| 15 | Interpretation of Raman spectra of disordered and amorphous carbon | Physical Review B | 2000 | 12,419 |
| 16 | Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study | Physical Review B | 1998 | 10,657 |
| 17 | Ab initiomolecular dynamics for open-shell transition metals | Physical Review B | 1993 | 6,534 |
| 18 | Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals | Physical Review B | 1999 | 6,206 |
| 19 | High-precision sampling for Brillouin-zone integration in metals | Physical Review B | 1989 | 6,201 |
| 20 | Linear methods in band theory | Physical Review B | 1975 | 6,141 |
| 21 | Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals | Physical Review B | 1984 | 6,059 |
| 22 | Band theory and Mott insulators: HubbardUinstead of StonerI | Physical Review B | 1991 | 6,031 |
| 23 | Improved tetrahedron method for Brillouin-zone integrations | Physical Review B | 1994 | 5,977 |
| 24 | High-Resolution X-Ray Photoemission Spectrum of the Valence Bands of Gold | Physical Review B | 1972 | 5,483 |
| 25 | Generalized gradient approximation for the exchange-correlation hole of a many-electron system | Physical Review B | 1996 | 5,433 |
| 26 | Separable dual-space Gaussian pseudopotentials | Physical Review B | 1996 | 5,153 |
| 27 | Density-functional method for nonequilibrium electron transport | Physical Review B | 2002 | 4,752 |
| 28 | Computer simulation of local order in condensed phases of silicon | Physical Review B | 1985 | 4,599 |
| 29 | CaCl2-typeSiO2at high pressures">First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures | Physical Review B | 2008 | 4,498 |
| 30 | Emission of spin waves by a magnetic multilayer traversed by a current | Physical Review B | 1996 | 4,236 |
| 31 | Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure | Physical Review B | 1998 | 4,006 |
| 32 | Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys | Physical Review B | 1986 | 4,002 |
| 33 | Edge state in graphene ribbons: Nanometer size effect and edge shape dependence | Physical Review B | 1996 | 3,851 |
| 34 | Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates | Physical Review B | 2011 | 3,845 |
| 35 | Theory of the scanning tunneling microscope | Physical Review B | 1985 | 3,815 |
| 36 | Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators | Physical Review B | 1995 | 3,752 |
| 37 | Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation | Physical Review B | 1986 | 3,693 |
| 38 | Maximally localized generalized Wannier functions for composite energy bands | Physical Review B | 1997 | 3,642 |
| 39 | Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films | Physical Review B | 1990 | 3,611 |
| 40 | Van der Waals density functionals applied to solids | Physical Review B | 2011 | 3,608 |
| 41 | Enhanced magnetoresistance in layered magnetic structures with antiferromagnetic interlayer exchange | Physical Review B | 1989 | 3,565 |
| 42 | Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eV | Physical Review B | 1983 | 3,499 |
| 43 | Modeling solid-state chemistry: Interatomic potentials for multicomponent systems | Physical Review B | 1989 | 3,485 |
| 44 | Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties | Physical Review B | 1998 | 3,459 |
| 45 | Topological insulators with inversion symmetry | Physical Review B | 2007 | 3,388 |
| 46 | Theory of polarization of crystalline solids | Physical Review B | 1993 | 3,373 |
| 47 | Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism | Physical Review B | 1976 | 3,356 |
| 48 | Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies | Physical Review B | 1986 | 3,310 |
| 49 | Effect of quantum-well structures on the thermoelectric figure of merit | Physical Review B | 1993 | 3,262 |
| 50 | Relativistic separable dual-space Gaussian pseudopotentials from H to Rn | Physical Review B | 1998 | 3,201 |
