| # | 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 |
| 51 | Pseudopotentials that work: From H to Pu | Physical Review B | 1982 | 3,178 |
| 52 | Transition from metallic to tunneling regimes in superconducting microconstrictions: Excess current, charge imbalance, and supercurrent conversion | Physical Review B | 1982 | 3,149 |
| 53 | Effective Hamiltonian for the superconducting Cu oxides | Physical Review B | 1988 | 3,064 |
| 54 | Boson localization and the superfluid-insulator transition | Physical Review B | 1989 | 3,009 |
| 55 | Energy levels and wave functions of Bloch electrons in rational and irrational magnetic fields | Physical Review B | 1976 | 2,972 |
| 56 | New empirical approach for the structure and energy of covalent systems | Physical Review B | 1988 | 2,887 |
| 57 | Bond-orientational order in liquids and glasses | Physical Review B | 1983 | 2,840 |
| 58 | Soliton excitations in polyacetylene | Physical Review B | 1980 | 2,801 |
| 59 | Anomalous transit-time dispersion in amorphous solids | Physical Review B | 1975 | 2,792 |
| 60 | Generalized many-channel conductance formula with application to small rings | Physical Review B | 1985 | 2,780 |
| 61 | Linear response approach to the calculation of the effective interaction parameters in theLDA+Umethod | Physical Review B | 2005 | 2,754 |
| 62 | Paired states of fermions in two dimensions with breaking of parity and time-reversal symmetries and the fractional quantum Hall effect | Physical Review B | 2000 | 2,738 |
| 63 | Ab initiomodeling of quantum transport properties of molecular electronic devices | Physical Review B | 2001 | 2,731 |
| 64 | Topological field theory of time-reversal invariant insulators | Physical Review B | 2008 | 2,702 |
| 65 | Transition temperature of strong-coupled superconductors reanalyzed | Physical Review B | 1975 | 2,690 |
| 66 | Insulator-metal transition and giant magnetoresistance inLa1−xSrxMnO3 | Physical Review B | 1995 | 2,677 |
| 67 | Spontaneous polarization and piezoelectric constants of III-V nitrides | Physical Review B | 1997 | 2,662 |
| 68 | Classification of topological insulators and superconductors in three spatial dimensions | Physical Review B | 2008 | 2,608 |
| 69 | Multiple-scattering calculations of x-ray-absorption spectra | Physical Review B | 1995 | 2,600 |
| 70 | Large thermoelectric power inNaCo2O4single crystals | Physical Review B | 1997 | 2,596 |
| 71 | Necessary and sufficient elastic stability conditions in various crystal systems | Physical Review B | 2014 | 2,555 |
| 72 | Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory | Physical Review B | 1997 | 2,534 |
| 73 | Density-matrix algorithms for quantum renormalization groups | Physical Review B | 1993 | 2,508 |
| 74 | Periodic boundary conditions inab initiocalculations | Physical Review B | 1995 | 2,502 |
| 75 | Behavior of the Electronic Dielectric Constant in Covalent and Ionic Materials | Physical Review B | 1971 | 2,493 |
| 76 | Determination of effective permittivity and permeability of metamaterials from reflection and transmission coefficients | Physical Review B | 2002 | 2,473 |
| 77 | Linear optical properties in the projector-augmented wave methodology | Physical Review B | 2006 | 2,450 |
| 78 | Resonant Raman spectroscopy of disordered, amorphous, and diamondlike carbon | Physical Review B | 2001 | 2,435 |
| 79 | Self-consistent order-Ndensity-functional calculations for very large systems | Physical Review B | 1996 | 2,422 |
| 80 | "Special points for Brillouin-zone integrations"—a reply | Physical Review B | 1977 | 2,372 |
| 81 | Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) | Physical Review B | 1992 | 2,339 |
| 82 | Thermoelectric figure of merit of a one-dimensional conductor | Physical Review B | 1993 | 2,275 |
| 83 | Thermal fluctuations, quenched disorder, phase transitions, and transport in type-II superconductors | Physical Review B | 1991 | 2,265 |
| 84 | X-ray and neutron scattering from rough surfaces | Physical Review B | 1988 | 2,242 |
| 85 | Nonlinear ionic pseudopotentials in spin-density-functional calculations | Physical Review B | 1982 | 2,160 |
| 86 | Optimized pseudopotentials | Physical Review B | 1990 | 2,139 |
| 87 | Dislocation-mediated melting in two dimensions | Physical Review B | 1979 | 2,074 |
| 88 | Higher-accuracy van der Waals density functional | Physical Review B | 2010 | 2,072 |
| 89 | Quantized Hall conductance, current-carrying edge states, and the existence of extended states in a two-dimensional disordered potential | Physical Review B | 1982 | 2,067 |
| 90 | Native point defects in ZnO | Physical Review B | 2007 | 2,051 |
| 91 | Lower limit to the thermal conductivity of disordered crystals | Physical Review B | 1992 | 2,023 |
| 92 | Quantized Hall conductivity in two dimensions | Physical Review B | 1981 | 2,015 |
| 93 | Band lineups and deformation potentials in the model-solid theory | Physical Review B | 1989 | 2,007 |
| 94 | Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O2molecule | Physical Review B | 1981 | 2,006 |
| 95 | Density-functional theory and NiO photoemission spectra | Physical Review B | 1993 | 1,991 |
| 96 | Oxidation energies of transition metal oxides within theGGA+Uframework | Physical Review B | 2006 | 1,991 |
| 97 | Topological invariants of time-reversal-invariant band structures | Physical Review B | 2007 | 1,975 |
| 98 | Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon | Physical Review B | 1995 | 1,950 |
| 99 | First- and second-order Raman scattering from finite-size crystals of graphite | Physical Review B | 1979 | 1,948 |
| 100 | Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus | Physical Review B | 2014 | 1,940 |
