#  Title  Journal  Year  Citations 


1  Efficient iterative schemes forab initiototalenergy calculations using a planewave basis set  Physical Review B  1996  88,250 
2  Development of the ColleSalvetti correlationenergy formula into a functional of the electron density  Physical Review B  1988  86,607 
3  Projector augmentedwave method  Physical Review B  1994  66,022 
4  From ultrasoft pseudopotentials to the projector augmentedwave method  Physical Review B  1999  61,625 
5  Special points for Brillouinzone 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 electrongas correlation energy  Physical Review B  1992  22,081 
8  Soft selfconsistent 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  Selfinteraction correction to densityfunctional approximations for manyelectron systems  Physical Review B  1981  18,412 
11  Ab initiomoleculardynamics simulation of the liquidmetal–amorphoussemiconductor transition in germanium  Physical Review B  1994  17,829 
12  Densityfunctional 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 planewave calculations  Physical Review B  1991  14,468 
15  Interpretation of Raman spectra of disordered and amorphous carbon  Physical Review B  2000  12,419 
16  Electronenergyloss spectra and the structural stability of nickel oxide: An LSDA+U study  Physical Review B  1998  10,657 
17  Ab initiomolecular dynamics for openshell transition metals  Physical Review B  1993  6,534 
18  Improved adsorption energetics within densityfunctional theory using revised PerdewBurkeErnzerhof functionals  Physical Review B  1999  6,206 
19  Highprecision sampling for Brillouinzone integration in metals  Physical Review B  1989  6,201 
20  Linear methods in band theory  Physical Review B  1975  6,141 
21  Embeddedatom 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 Brillouinzone integrations  Physical Review B  1994  5,977 
24  HighResolution XRay Photoemission Spectrum of the Valence Bands of Gold  Physical Review B  1972  5,483 
25  Generalized gradient approximation for the exchangecorrelation hole of a manyelectron system  Physical Review B  1996  5,433 
26  Separable dualspace Gaussian pseudopotentials  Physical Review B  1996  5,153 
27  Densityfunctional 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  CaCl2typeSiO2at high pressures">Firstprinciples calculations of the ferroelastic transition between rutiletype andCaCl2typeSiO2at 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  Realspace multiplescattering calculation and interpretation of xrayabsorption nearedge structure  Physical Review B  1998  4,006 
32  Embeddedatommethod 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 Fermiarc 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  Densityfunctional theory and strong interactions: Orbital ordering in MottHubbard 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 solidstate chemistry: Interatomic potentials for multicomponent systems  Physical Review B  1989  3,485 
44  Selfconsistentcharge densityfunctional tightbinding 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 spindensityfunctional 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 quantumwell structures on the thermoelectric figure of merit  Physical Review B  1993  3,262 
50  Relativistic separable dualspace Gaussian pseudopotentials from H to Rn  Physical Review B  1998  3,201 