12k citations · 12.4k across the 4 of their papers we have counts for
5 papers
Local Exchange Potentials for Electronic Structure Calculations
Eric Cances, Gabriel Stoltz, Gustavo E. Scuseria +2
The Hartree-Fock exchange operator is an integral operator arising in the Hartree-Fock method and replaced by a multiplicative operator (a local potential) in Kohn-Sham density fun…
Edge Effects in Finite Elongated Graphene Nanoribbons
Oded Hod, Juan E. Peralta, Gustavo E. Scuseria
We analyze the relevance of finite-size effects to the electronic structure of long graphene nanoribbons using a divide and conquer density functional approach. We find that for hy…
Half-metallic graphene nanodots
Oded Hod, Veronica Barone, Gustavo E. Scuseria
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bi…
Generalized gradient approximation for solids and their surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a…
Noncollinear Magnetism in Density Functional Calculations
Juan E. Peralta, Gustavo E. Scuseria, Michael J. Frisch
We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of t…