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Top Articles

#TitleJournalYearCitations
1Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B199693,628
2Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B198888,700
3Projector augmented-wave methodPhysical Review B199469,827
4From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B199965,064
5Special points for Brillouin-zone integrationsPhysical Review B197657,466
6Ab initiomolecular dynamics for liquid metalsPhysical Review B199336,710
7Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B199222,506
8Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B199020,585
9Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B199219,704
10Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B198118,698
11Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B199418,619
12Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B198617,251
13Optical Constants of the Noble MetalsPhysical Review B197217,139
14Efficient pseudopotentials for plane-wave calculationsPhysical Review B199114,687
15Interpretation of Raman spectra of disordered and amorphous carbonPhysical Review B200012,761
16Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U studyPhysical Review B199811,291
17Ab initiomolecular dynamics for open-shell transition metalsPhysical Review B19936,799
18Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsPhysical Review B19996,494
19High-precision sampling for Brillouin-zone integration in metalsPhysical Review B19896,422
20Band theory and Mott insulators: HubbardUinstead of StonerIPhysical Review B19916,260
21Linear methods in band theoryPhysical Review B19756,199
22Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metalsPhysical Review B19846,177
23Improved tetrahedron method for Brillouin-zone integrationsPhysical Review B19946,143
24Generalized gradient approximation for the exchange-correlation hole of a many-electron systemPhysical Review B19965,632
25High-Resolution X-Ray Photoemission Spectrum of the Valence Bands of GoldPhysical Review B19725,590
26Separable dual-space Gaussian pseudopotentialsPhysical Review B19965,468
27Density-functional method for nonequilibrium electron transportPhysical Review B20024,890
28Computer simulation of local order in condensed phases of siliconPhysical Review B19854,685
29CaCl2-typeSiO2at high pressures">First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressuresPhysical Review B20084,658
30Emission of spin waves by a magnetic multilayer traversed by a currentPhysical Review B19964,313
31Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloysPhysical Review B19864,074
32Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structurePhysical Review B19984,057
33Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridatesPhysical Review B20113,968
34Edge state in graphene ribbons: Nanometer size effect and edge shape dependencePhysical Review B19963,902
35Theory of the scanning tunneling microscopePhysical Review B19853,886
36Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulatorsPhysical Review B19953,882
37Maximally localized generalized Wannier functions for composite energy bandsPhysical Review B19973,800
38Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximationPhysical Review B19863,783
39Van der Waals density functionals applied to solidsPhysical Review B20113,753
40Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond filmsPhysical Review B19903,648
41Enhanced magnetoresistance in layered magnetic structures with antiferromagnetic interlayer exchangePhysical Review B19893,627
42Modeling solid-state chemistry: Interatomic potentials for multicomponent systemsPhysical Review B19893,594
43Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eVPhysical Review B19833,567
44Self-consistent-charge density-functional tight-binding method for simulations of complex materials propertiesPhysical Review B19983,544
45Theory of polarization of crystalline solidsPhysical Review B19933,543
46Topological insulators with inversion symmetryPhysical Review B20073,498
47Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energiesPhysical Review B19863,399
48Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B19763,391
49Relativistic separable dual-space Gaussian pseudopotentials from H to RnPhysical Review B19983,348
50Effect of quantum-well structures on the thermoelectric figure of meritPhysical Review B19933,325