B.S., M.S. (1979) University of Buenos Aires
Ph.D. (1983) University of Buenos Aires
Theoretical chemistry, ab initio computational quantum chemistry, density functional theory, development of new methods for molecular electronic structure, and applications to nanostructures.
Email: guscus@rice.edu
Phone: (713) 348-4746
Office: Anderson Biological Lab, 310
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Gustavo Scuseria
Robert A. Welch Professor of Chemistry
Selected Publications
A. F. Izmaylov and G. E. Scuseria "Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock type exchange introduce excitonic effects?." J. Chem. Phys., 129 (2008): 034101.
A. Ruzsinszky, J. P. Perdew, G. I. Csonka, G. E. Scuseria, and O. A. Vydrov "Understanding and correcting the self-interaction error in the electrical response of hydrogen chains." Phys. Rev. A, 77 (2008): 060502(R).
G. E. Scuseria, T. M. Henderson, and D. C. Sorensen "The ground state correlation energy of the Random Phase Approximation from a
ring Coupled Cluster Doubles approach
." J. Chem. Phys., 129 (2008): 231101.
D. Jacquemin, E. A. Perpete, C. Adamo, and G. E. Scuseria "TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids." J. Chem. Theory Comput., 4 (2008): 123-125.
B. G. Janesko, A. V. Krukau, and G. E. Scuseria "Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybrids." J. Chem. Phys., 129 (2008): 124110.
E. A. Perpete, D. Jacquemin, C. Adamo, and G. E. Scuseria "Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory." Chem. Phys. Lett., 456 (2008): 101-104.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke "Restoring the density-gradient expansion for exchange in solids and surfaces." Phys. Rev. Lett., 100 (2008): 136406.
A. F. Izmaylov and G. E. Scuseria "Resolution of the identity atomic orbital Laplace transformed second order Moller-Plesset theory for nonconducting periodic systems." Phys. Chem. Chem Phys., 10 (2008): 3421-3429.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke "Reply to Comment on 'Restoring the density-gradient expansion for exchange in solids and surfaces'." Phys. Rev. Lett., 101 (2008): 239702.
P. Rivero, I. P. R. Moreira, F. Illas, and G. E. Scuseria "Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems." J. Chem. Phys., 129 (2008): 184110.
Presentations
"Screened hybrid functionals for solid-state physics and chemistry." Instituto Balseiro, Centro Atomico Bariloche, Bariloche, Argentina. (August 7, 2008)
"Screened hybrid functionals for solid-state chemistry and physics." Department of Chemistry, Universidad Politecnica, Madrid, Spain. (July 7, 2008)
"Carbon nanotubes and graphene nanoribbons: screened hybrid theoretical studies." Department of Chemistry, Universitá della Calabria, Rende, Italy. (July 2, 2008)
"Nonlocal exact exchange: range separation, hybridization, and local variants." CECAM Workshop: Accurate energetics of condensed matter with quantum chemistry, Lyon, France. (May 29, 2008)
"Range separation, local hybridization and some combinations." Workshop on Range Separated Hybrids, Paris, France. (May 9-12, 2008)
Theses
Artur Izmaylov, Ph.D. "Linear Response Properties of Nonconducting Periodic Systems from First Principles." (2008).(Thesis or Dissertation Director)
Oleg Vydrov, Ph. D. "Correcting the Self-Interaction Error of Approximate Density Functionals." (2007).(Thesis or Dissertation Director)
Jacques Normand, MA. "Implementation and Assessment of HSE's Second Derivatives." (2007).(Thesis or Dissertation Director)
Ionut Prodan, Ph.D. "Hybrid Density Functional Studies of Bulk Actinide Oxides." (2006).(Thesis or Dissertation Director)
Awards
Special Creativity Award, National Science Foundation. (7/2002).
John Simon Guggenheim Fellow, John Simon Guggenheim Foundation. (2003).
Fellow, American Physical Society. (11/2002).
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