G
Gustavo E. Scuseria
Researcher at Rice University
Publications - 666
Citations - 108911
Gustavo E. Scuseria is an academic researcher from Rice University. The author has contributed to research in topics: Density functional theory & Coupled cluster. The author has an hindex of 120, co-authored 658 publications receiving 95195 citations. Previous affiliations of Gustavo E. Scuseria include Budapest University of Technology and Economics & Ohio State University.
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Exploring Copper Oxide Cores Using the Projected Hartree-Fock Method.
TL;DR: The interconversion is studied here for the bare [Cu2O2](2+) core using a variety of projection methods and the results seem to be on par with much more demanding traditional multireference methods.
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Local hybrids as a perturbation to global hybrid functionals.
TL;DR: These new local hybrids of generalized gradient approximation exchange incorporate a constant fraction of non local exchange, plus additional nonlocal exchange contributions near nuclei, to predict molecular thermochemistry and reaction barriers on average more accurately than their "parent" global hybrid.
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Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory
TL;DR: In this article, a wide array of density functionals ranging from standard semilocal functionals to modern range-separated hybrid, combined with several basis sets of varying size and quality, were used to predict the structural properties of both cubic and antiferrodistortive (AFD) phases.
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Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions.
TL;DR: The structure and magnetic properties of one-dimensional chains of representative nitroxides have been studied by a density functional model employing periodic boundary conditions and the optimized geometries are in better agreement with experiments than those obtained from optimizations of model dimeric systems.
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An ab initio study of the C76 fullerene isomers
John R. Colt,Gustavo E. Scuseria +1 more
TL;DR: In this article, the Hartree-Fock self-consistent filed method with minimal and double-ζ quality basis sets was used to investigate the two possible isolated-pentagon fullerene isomers of C 76, a chiral D 2 structure with a closed-shell electronic structure and a T d isomer with an open shell electronic configuration.