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 Chemistry. He is also a co-Editor of the Journal of Chemical Theory and Computation and participates on various scientific advisory boards and editorial committees.

Research topics

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

Selected publications

• 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 herein, it does not provide particularly good density matrices. In this work, we demonstrate that by using the Jordan-Wigner transformation to turn the seniority zero problem back into a Fermionic one, we can provide mean-field variational results of DOCI quality for the Hubbard model and a few small molecular dissociation examples, with polynomial cost, both for the energies and for density matrices, all while being protected from collapse. This success is rooted in the proof we provide, showing that the Hartree-Fock wave function on the Jordan-Wigner-transformed Hamiltonian transforms back to variational coupled cluster doubles in the seniority zero representation, but restricted to have determinant rather than permanent amplitude coefficients, without compromising its overall accuracy.

  PublisherOA PDFDOI

• Is the matrix completion of reduced density matrices unique?

  arXiv (Cornell University) · 2026-03-13

  preprintOpen accessSenior author

  Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent work has used matrix completion, leveraging the low-rank structure of RDMs and approximate theoretical models, to reconstruct the 2-RDM from partial data and thus reduce computational cost. However, matrix completion is, in general, an under-determined problem. Revisiting Rosina's theorem [M. Rosina, Queen's Papers on Pure and Applied Mathematics No. 11, 369 (1968)], we here show that the matrix completion is unique under certain conditions, identifying the subset of 2-RDM elements that enables its exact reconstruction from incomplete information. Building on this, we introduce a hybrid quantum-stochastic algorithm that achieves exact matrix completion, demonstrated through applications to the Fermi-Hubbard model.

  PublisherDOI

• Configuration interaction extension of AGP for incorporating inter-geminal correlations

  ArXiv.org · 2026-04-15

  articleOpen accessSenior author

  In this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through a CI expansion. To make these wavefunctions computationally tractable, we evaluate them by rewriting the AGP-CI ansatz as a linear combination of AGPs (LC-AGP), for which overlaps and Hamiltonian matrix elements can be computed with standard AGP machinery. Motivated by border-rank decompositions, we further reorganize this ansatz into a compact linear combination of AGPs depending on a small deformation parameter $τ$, which controls how closely the truncated expansion approximates the full AGP-CI state. Benchmark applications to the Hubbard model and to the small molecules H$_2$O and N$_2$ demonstrate that the proposed wavefunctions achieve consistently high accuracy and outperform the LC-AGP, particularly for systems with more electrons and in strongly correlated regimes.

  PublisherOA PDF

• SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

  Journal of Chemical Theory and Computation · 2026-04-24

  articleOpen accessSenior author

  Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J1–J2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

  PublisherDOI

• SCF framework, HF stability and RPA correlation for Jordan-Wigner-transformed spin Hamiltonians on arbitrary coupling topologies

  arXiv (Cornell University) · 2026-01-19

  preprintOpen accessSenior author

  Mapping spins to fermions via the Jordan-Wigner (JW) transformation can render mean-field (Hartree-Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering, because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-Algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytic orbital Hessian to diagnose HF stability and compute ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J1-J2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

  PublisherDOI

• Determining the ensemble N-representability of Reduced Density Matrices

  arXiv (Cornell University) · 2026-02-05

  preprintOpen accessSenior author

  The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled pseudo-Trotter variational quantum algorithm to probe pure-state N-representability of reduced density matrices [J. Chem. Theory Comput. 2024, 20, 9968], in this work we propose a practical framework for determining the ensemble N-representability of a p-body matrix. This is accomplished using a purification strategy consisting of embedding an ensemble state into a pure state defined on an extended Hilbert space, such that the reduced density matrices of the purified state reproduce those of the original ensemble. By iteratively applying variational unitaries to an initial purified state, the proposed algorithm minimizes the Hilbert-Schmidt distance between its p-body reduced density matrix and a specified target p-body matrix, which serves as a measure of the N-representability of the target. This methodology facilitates both error correction of defective ensemble reduced density matrices, and quantum-state reconstruction on a quantum computer, offering a route for density-matrix refinement. We validate the algorithm with numerical simulations on systems of two, three, and four electrons in both, simple models as well as molecular systems at finite temperature, demonstrating its robustness.

  PublisherDOI

• Putting fermions onto a digital quantum computer

  ArXiv.org · 2026-02-06

  articleOpen access

  Quantum computers are expected to become a powerful tool for studying physical quantum systems. Consequently, a number of quantum algorithms for studying the physical properties of such systems have been developed. While qubit-based quantum computers are naturally suited to the study of spin-1/2 systems, systems containing other degrees of freedom must first be encoded into qubits. Transformations to and from fermionic degrees of freedom have long been an important tool in physics and, now the simulation of fermionic systems on quantum computers based on qubits provides yet another application. In this perspective, we review methods for encoding fermionic degrees of freedom into qubits and attempt to dispel the persistent notion that fermionic systems beyond one dimension are fundamentally more difficult to deal with.

  PublisherOA PDF

• Simulating fermions with a digital quantum computer

  Nature Reviews Physics · 2026-02-23

  article
  PublisherDOI

• Putting fermions onto a digital quantum computer

  Open MIND · 2026-02-06

  preprint

  Quantum computers are expected to become a powerful tool for studying physical quantum systems. Consequently, a number of quantum algorithms for studying the physical properties of such systems have been developed. While qubit-based quantum computers are naturally suited to the study of spin-1/2 systems, systems containing other degrees of freedom must first be encoded into qubits. Transformations to and from fermionic degrees of freedom have long been an important tool in physics and, now the simulation of fermionic systems on quantum computers based on qubits provides yet another application. In this perspective, we review methods for encoding fermionic degrees of freedom into qubits and attempt to dispel the persistent notion that fermionic systems beyond one dimension are fundamentally more difficult to deal with.

  DOI

• SCF framework, HF stability and RPA correlation for Jordan-Wigner-transformed spin Hamiltonians on arbitrary coupling topologies

  ArXiv.org · 2026-01-19

  articleOpen accessSenior author

  Mapping spins to fermions via the Jordan-Wigner (JW) transformation can render mean-field (Hartree-Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering, because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-Algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytic orbital Hessian to diagnose HF stability and compute ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J1-J2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

  PublisherOA PDF

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

• Development of Novel Exchange-Correlation Functionals & Applications

  NSF · $429k · 2008–2012

• Symmetry Projected Coupled Cluster Theory

  NSF · $457k · 2018–2022

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