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1Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B199688,250
2Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B198886,607
3Projector augmented-wave methodPhysical Review B199466,022
4From ultrasoft pseudopotentials to the projector augmented-wave methodPhysical Review B199961,625
5Special points for Brillouin-zone integrationsPhysical Review B197655,073
6Ab initiomolecular dynamics for liquid metalsPhysical Review B199335,096
7Accurate and simple analytic representation of the electron-gas correlation energyPhysical Review B199222,081
8Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B199020,195
9Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlationPhysical Review B199219,217
10Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B198118,412
11Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germaniumPhysical Review B199417,829
12Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B198616,966
13Optical Constants of the Noble MetalsPhysical Review B197216,775
14Efficient pseudopotentials for plane-wave calculationsPhysical Review B199114,468
15Interpretation of Raman spectra of disordered and amorphous carbonPhysical Review B200012,419
16Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U studyPhysical Review B199810,657
17Ab initiomolecular dynamics for open-shell transition metalsPhysical Review B19936,534
18Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionalsPhysical Review B19996,206
19High-precision sampling for Brillouin-zone integration in metalsPhysical Review B19896,201
20Linear methods in band theoryPhysical Review B19756,141
21Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metalsPhysical Review B19846,059
22Band theory and Mott insulators: HubbardUinstead of StonerIPhysical Review B19916,031
23Improved tetrahedron method for Brillouin-zone integrationsPhysical Review B19945,977
24High-Resolution X-Ray Photoemission Spectrum of the Valence Bands of GoldPhysical Review B19725,483
25Generalized gradient approximation for the exchange-correlation hole of a many-electron systemPhysical Review B19965,433
26Separable dual-space Gaussian pseudopotentialsPhysical Review B19965,153
27Density-functional method for nonequilibrium electron transportPhysical Review B20024,752
28Computer simulation of local order in condensed phases of siliconPhysical Review B19854,599
29CaCl2-typeSiO2at high pressures">First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressuresPhysical Review B20084,498
30Emission of spin waves by a magnetic multilayer traversed by a currentPhysical Review B19964,236
31Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structurePhysical Review B19984,006
32Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloysPhysical Review B19864,002
33Edge state in graphene ribbons: Nanometer size effect and edge shape dependencePhysical Review B19963,851
34Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridatesPhysical Review B20113,845
35Theory of the scanning tunneling microscopePhysical Review B19853,815
36Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulatorsPhysical Review B19953,752
37Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximationPhysical Review B19863,693
38Maximally localized generalized Wannier functions for composite energy bandsPhysical Review B19973,642
39Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond filmsPhysical Review B19903,611
40Van der Waals density functionals applied to solidsPhysical Review B20113,608
41Enhanced magnetoresistance in layered magnetic structures with antiferromagnetic interlayer exchangePhysical Review B19893,565
42Dielectric functions and optical parameters of Si, Ge, GaP, GaAs, GaSb, InP, InAs, and InSb from 1.5 to 6.0 eVPhysical Review B19833,499
43Modeling solid-state chemistry: Interatomic potentials for multicomponent systemsPhysical Review B19893,485
44Self-consistent-charge density-functional tight-binding method for simulations of complex materials propertiesPhysical Review B19983,459
45Topological insulators with inversion symmetryPhysical Review B20073,388
46Theory of polarization of crystalline solidsPhysical Review B19933,373
47Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalismPhysical Review B19763,356
48Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energiesPhysical Review B19863,310
49Effect of quantum-well structures on the thermoelectric figure of meritPhysical Review B19933,262
50Relativistic separable dual-space Gaussian pseudopotentials from H to RnPhysical Review B19983,201