Title	Publication Date	Language	Citations
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)	1992/12/15	English	86
Generalized Kohn-Sham schemes and the band-gap problem	1996/02/15	English	86
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys	1986/06/15	English	83
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions	1978/02/01	English	83
Density-matrix algorithms for quantum renormalization groups	1993/10/01	English	83
Theory of polarization of crystalline solids	1993/01/15	English	78
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems	1989/03/15	English	78
Dipole correction for surface supercell calculations	1999/05/15	English	76
Effect of quantum-well structures on the thermoelectric figure of merit	1993/05/15	English	74
Ab initiomodeling of quantum transport properties of molecular electronic devices	2001/06/01	English	74
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon	1995/05/15	English	73
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation	1986/06/15	English	70
Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure	2001/12/19	English	70
Proof that∂E∂ni=εin density-functional theory	1978/12/15	English	68
Periodic boundary conditions inab initiocalculations	1995/02/15	English	68
Electron-hole excitations and optical spectra from first principles	2000/08/15	English	65
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory	1997/04/15	English	63
Emission of spin waves by a magnetic multilayer traversed by a current	1996/10/01	English	60
Theory of the scanning tunneling microscope	1985/01/15	English	58
String method for the study of rare events	2002/08/12	English	57
New empirical approach for the structure and energy of covalent systems	1988/04/15	English	53
Time-dependent local-density approximation in real time	1996/08/15	English	53
Lower limit to the thermal conductivity of disordered crystals	1992/09/01	English	53
Optimized pseudopotentials	1990/01/15	English	51
Generalized many-channel conductance formula with application to small rings	1985/05/15	English	49
Thermoelectric figure of merit of a one-dimensional conductor	1993/06/15	English	48
All-electron magnetic response with pseudopotentials: NMR chemical shifts	2001/05/10	English	48
Edge state in graphene ribbons: Nanometer size effect and edge shape dependence	1996/12/15	English	48
Density-functional theory and NiO photoemission spectra	1993/12/15	English	46
Mapping molecular orientation and conformation at interfaces by surface nonlinear optics	1999/05/15	English	46