Robert A. Welch Professor of Chemistry, Rice University

Professor of Physics & Astronomy

Professor of Materials Science and NanoEngineering

Member of the Rice Quantum Institute

Member of the Center for Nanoscale Science and Technology

Member of the Keck Center for Computational Biology

Member of the Computer and Information Technology Institute

Ph.D., University of Buenos Aires

Post Doc, University of California, Berkeley and the Center for Computational Quantum Chemistry, University of Georgia

Contributions to Gaussian: Linear scaling methods; TD-DFT excited states;DFT functionals; DFT performance improvements; large-molecule optimizations; periodic boundary conditions.

### Research Interests

- electronic structure theory, includingcoupled cluster and density functional theories
- computational quantum chemistry, notably materials research with quantum applications (HSE functional & successors)
- solid-state predictions
- projected quasiparticle theory

- T. Stein, T. M. Henderson, and G. E. Scuseria, “Seniority zero pair coupled cluster doubles theory”,J. Chem. Phys. 140 (2014) 214113.
- R. R. Rodríguez-Guzmán, C. A. Jiménez-Hoyos, and G. E. Scuseria, “Multi-reference symmetry-projected variational approximation for ground states of the doped one-dimensional Hubbard model”,Phys Rev. B 89 (2014) 195109.
- T. M. Henderson, G. E. Scuseria, J. Dukelsky, A. Signoracci, and T. Duguet, “Quasiparticle coupled cluster theory for pairing interactions”,Phys. Rev. C 89 (2014) 054305.
- H. Shi, C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, G. E. Scuseria, and S. Zhang, “Symmetry-projected wavefunctions in Quantum Monte Carlo calculations”,Phys. Rev. B 89 (2014) 125129.
- J. J. Shepherd, T. M. Henderson, and G. E. Scuseria, “Range Separated Brueckner Coupled Cluster Doubles Theory”, Phys. Rev. Lett. 112 (2014) 133002.
- C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán and G. E. Scuseria, “Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations”,J. Chem. Phys. 139(2013) 224110.
- A. A. Rusakov, M. J. Frisch, and G. E. Scuseria, “Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals”,J. Chem. Phys. 139(2013) 114110.
- G. E. Scuseria, T. M. Henderson, and I. W. Bulik, “Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory”,J. Chem. Phys. 139(2013) 104113.
- C. A. Jimenez-Hoyos, T. M. Henderson,T. Tsuchimochi, and G. E. Scuseria, “Projected Hartree-Fock Theory”, J. Chem. Phys. 136 (2012) 164109.
- G. E. Scuseria, C. A. Jimenez-Hoyos, T. M.Henderson, J. K. Ellis, and K. Samanta, “Projected quasiparticle theory for molecularelectronic structure”, J. Chem. Phys. 135 (2011) 124108.
- T. M. Henderson, J. Paier, and G. E. Scuseria, “Accurate treatment of solids with the HSE screenedhybrid”, Phys.Status Solidi B 248 (2011) 767.
- T. Tsuchimochi and G. E. Scuseria, “ROHF theory made simple”, J. Chem. Phys. 133 (2010) 141102.
- R. Haunschild and G. E.Scuseria, “Range-separated local hybrids”, J. Chem. Phys. 132 (2010) 224106.
- B.G. Janesko, T. M. Henderson, and G. E. Scuseria, “Screenedhybrid density functionals for solid-state chemistry and physics”, Phys. Chem. Chem.Phys. 11 (2009) 443.
- J. E. Peralta, G. E. Scuseria, and M. J.Frisch, “Noncollinear magnetism in densityfunctional calculations”, Phys. Rev. B 75 (2007) 125119.
- A. Izmaylov, G. E. Scuseria, and M. J. Frisch, “Efficient evaluationof short-range Hartree-Fock exchange in periodic systems and large molecules”, J.Chem. Phys. 125 (2006) 104103.
- P. V. Avramov, K. N. Kudin, and G. E. Scuseria, “Single wall carbon nanotubes density of states: Comparison of experiment and theory”, Chem. Phys. Lett. 370 (2003) 597-601.
- Y. Imamura and G. E. Scuseria, “A new correlation functional based on a transcorrelated Hamiltonian”, J. Chem. Phys. 118 (2003) 2464-2469.
- V. N. Staroverov and G. E. Scuseria, “Optimization of density matrix functionals by the Hartree-Fock-Bogoliubov method”, J. Chem. Phys. 117 (2002) 11107-11112.
- H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, “Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics”, J. Chem. Phys. 117 (2002) 8694-8704.
- R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria, “Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions”, J. Am. Chem. Soc. 124 (2002) 113-120.
- H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A.D. Daniels, G. E. Scuseria, and M. J. Frisch, “Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals”, J. Chem. Phys. 114 (2001)9758-9763.
- R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, “An Efficient Implementation of Time Dependent Density FunctionalTheory for the Calculation of Excitation Energies of LargeMolecules”, J.Chem. Phys. 109 (1998) 8218-8224.
- J. C. Burant, G. E. Scuseria, and M. J. Frisch,”A Linear Scaling Method for Hartree-Fock Exchange Calculations ofLarge Molecules”, J. Chem. Phys. 105 (1996) 8969-8972.