Gustavo Scuseria

About

Gustavo E. Scuseria is the Robert A. Welch Professor of Chemistry, Professor of Physics and Astronomy, and Professor of Materials Science and NanoEngineering at Rice University in Houston, Texas. Born in Argentina and a naturalized US citizen, he received his Ph.D. from the University of Buenos Aires in 1983. He was a postdoctoral researcher at the University of California, Berkeley, and the University of Georgia before joining Rice University’s faculty in 1989. His main research field is computational quantum chemistry, where he has made seminal contributions to the development of new methodologies and their application to molecules, solids, and nanoscale systems. Scuseria is also well known for his contributions to the Gaussian suite of programs, a widely used software package for quantum chemistry calculations. He has authored more than 490 publications with over 56,000 citations and an h-index of 99. He has been recognized as a Highly Cited Researcher multiple times and has presented over 370 invited lectures worldwide. Currently, he serves as Vice President of the International Academy of Quantum Molecular Science and is a Fellow of several prestigious scientific societies, including the American Chemical Society, the American Physical Society, and the Royal Society of Chemistry. His numerous awards include the Camille and Henry Dreyfus Teacher-Scholar, Feynman Prize in Nanotechnology Theory, Humboldt Research Award, and the Boys-Rahman Award from the Royal Society of…

Research topics

• Computer Science
• Physics
• Chemistry
• Mathematical optimization
• Mathematics
• Pure mathematics
• Stereochemistry
• Statistical physics
• Quantum mechanics

Selected publications

• Geminal Replacement Models Based on AGP

  Journal of Chemical Theory and Computation · 2020 · 36 citations

  Senior authorCorresponding

  -CI provides excellent accuracy in energies when applied to the pairing Hamiltonian.

  DOI

• Determining the <i>N</i>-Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

  Journal of Chemical Theory and Computation · 2024-11-14 · 4 citations

  articleOpen accessSenior authorCorresponding

  The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and,…

  PublisherDOI

• Fermionic mean-field theory as a tool for studying spin Hamiltonians

  The Journal of Chemical Physics · 2024-12-18 · 3 citations

  articleOpen accessSenior author

  The Jordan-Wigner transformation permits one to convert spin 1/2 operators into spinless fermion ones, or vice versa. In some cases, it transforms an interacting spin Hamiltonian into a noninteracting fermionic one, which is exactly solved at the mean-field level. Even when the resulting fermionic Hamiltonian is interacting, its mean-field solution can provide surprisingly accurate energies and correlation functions. Jordan-Wigner is, however, only one possible means of interconverting spin and…

  PublisherOA PDFDOI

• Scalable Implementation of Mean-Field and Correlation Methods Based on Lie-Algebraic Similarity Transformation of Spin Hamiltonians in the Jordan–Wigner Representation

  Journal of Chemical Theory and Computation · 2025-10-31 · 2 citations

  articleOpen accessSenior author

  .

  PublisherDOI

• Jordan–Wigner Transformation for the Description of Strong Correlation in Fermionic Systems

  Journal of Chemical Theory and Computation · 2026-02-23 · 1 citations

  articleOpen accessSenior author

  Seniority is a useful way of organizing Hilbert space for strongly correlated systems. The exact zero-seniority wave function, doubly occupied configuration interaction (DOCI), provides accurate results (given the right orbitals) for many strongly correlated electronic systems but has a combinatorial computational cost. In many cases, pair coupled cluster doubles provide a polynomial-cost approximation that closely reproduces the energies of DOCI, but it breaks down in some cases and, as shown h…

  PublisherOA PDFDOI

Recent grants

• Correlating Symmetry-Projected States

  NSF · $508k · 2022–2025

• Strong Correlations from Constrained Mean-Field Approaches

  NSF · $451k · 2011–2015

• Low Cost Generalized Coupled Cluster Theory for Static and Dynamic Correlations

  NSF · $450k · 2015–2019

Frequent coauthors

• Thomas M. Henderson

  118 shared

• Anne B. McCoy

  University of Washington

  86 shared

• Jonathan W. Steed

  Durham University

  85 shared

• Bin Liu

  85 shared

• Bryan W. Brooks

  Baylor University

  85 shared

• Joel D. Blum

  University of Michigan–Ann Arbor

  85 shared

• Alanna Schepartz

  Arc Research Institute

  85 shared

• Deqing Zhang

  Anhui Sanlian University

  85 shared

Labs

• Gustavo Scuseria's LabPI

  Not provided

Awards & honors

• Camille and Henry Dreyfus Teacher-Scholar
• NSF Creativity Extension
• IBM Partnership
• Feynman Prize in Nanotechnology Theory
• Humboldt Research Award

Similar researchers at Rice University

• James Tourh-178
• Pernilla Wittung-Stafshedeh-61
• Han Xiaoh-50