Email: guscus@rice.edu

Webpage: scuseria.rice.edu/gus.html

Group Website: scuseria.rice.edu

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, â€śSeniority zero pair coupled cluster doubles theoryâ€ť,J. Chem. Phys. 140 (2014) 214113.
- R. R. RodrĂguez-GuzmĂˇn, C. A. Jiménez-Hoyos, and G. E. Scuseria, â€śMulti-reference symmetry-projected variational approximation for ground states of the doped one-dimensional Hubbard modelâ€ť,Phys Rev. B 89 (2014) 195109.
- T. M. Henderson, G. E. Scuseria, J. Dukelsky, A. Signoracci, and T. Duguet, â€śQuasiparticle coupled cluster theory for pairing interactionsâ€ť,Phys. Rev. C 89 (2014) 054305.
- H. Shi, C. A. Jiménez-Hoyos, R. R. RodrĂguez-Guzmán, G. E. Scuseria, and S. Zhang, â€śSymmetry-projected wavefunctions in Quantum Monte Carlo calculationsâ€ť,Phys. Rev. B 89 (2014) 125129.
- J. J. Shepherd, T. M. Henderson, and G. E. Scuseria, â€śRange Separated Brueckner Coupled Cluster Doubles Theoryâ€ť, Phys. Rev. Lett. 112 (2014) 133002.
- C. A. Jiménez-Hoyos, R. R. RodrĂguez-Guzmán and G. E. Scuseria, â€śExcited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurationsâ€ť,J. Chem. Phys. 139(2013) 224110.
- A. A. Rusakov, M. J. Frisch, and G. E. Scuseria, â€śSpace group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitalsâ€ť,J. Chem. Phys. 139(2013) 114110.
- G. E. Scuseria, T. M. Henderson, and I. W. Bulik, â€śParticle-particle and quasiparticle random phase approximations: Connections to coupled cluster theoryâ€ť,J. Chem. Phys. 139(2013) 104113.
- C. A. Jimenez-Hoyos, T. M. Henderson,T. Tsuchimochi, and G. E. Scuseria, â€śProjected Hartree-Fock Theoryâ€ť, J. Chem. Phys. 136 (2012) 164109.
- G. E. Scuseria, C. A. Jimenez-Hoyos, T. M.Henderson, J. K. Ellis, and K. Samanta, â€śProjected quasiparticle theory for molecularelectronic structureâ€ť, J. Chem. Phys. 135 (2011) 124108.
- T. M. Henderson, J. Paier, and G. E. Scuseria, â€śAccurate treatment of solids with the HSE screenedhybridâ€ť, Phys.Status Solidi B 248 (2011) 767.
- T. Tsuchimochi and G. E. Scuseria, â€śROHF theory made simpleâ€ť, J. Chem. Phys. 133 (2010) 141102.
- R. Haunschild and G. E.Scuseria, â€śRange-separated local hybridsâ€ť, J. Chem. Phys. 132 (2010) 224106.
- B.G. Janesko, T. M. Henderson, and G. E. Scuseria, â€śScreenedhybrid density functionals for solid-state chemistry and physicsâ€ť, Phys. Chem. Chem.Phys. 11 (2009) 443.
- J. E. Peralta, G. E. Scuseria, and M. J.Frisch, â€śNoncollinear magnetism in densityfunctional calculationsâ€ť, Phys. Rev. B 75 (2007) 125119.
- A. Izmaylov, G. E. Scuseria, and M. J. Frisch, â€śEfficient evaluationof short-range Hartree-Fock exchange in periodic systems and large moleculesâ€ť, J.Chem. Phys. 125 (2006) 104103.
- P. V. Avramov, K. N. Kudin, and G. E. Scuseria, â€śSingle wall carbon nanotubes density of states: Comparison of experiment and theoryâ€ť, Chem. Phys. Lett. 370 (2003) 597-601.
- Y. Imamura and G. E. Scuseria, â€śA new correlation functional based on a transcorrelated Hamiltonianâ€ť, J. Chem. Phys. 118 (2003) 2464-2469.
- V. N. Staroverov and G. E. Scuseria, â€śOptimization of density matrix functionals by the Hartree-Fock-Bogoliubov methodâ€ť, 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, â€śAb initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamicsâ€ť, J. Chem. Phys. 117 (2002) 8694-8704.
- R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria, â€śStructure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditionsâ€ť, 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, â€śAb Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitalsâ€ť, J. Chem. Phys. 114 (2001)9758-9763.
- R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, â€śAn Efficient Implementation of Time Dependent Density FunctionalTheory for the Calculation of Excitation Energies of LargeMoleculesâ€ť, J.Chem. Phys. 109 (1998) 8218-8224.
- J. C. Burant, G. E. Scuseria, and M. J. Frisch,â€ťA Linear Scaling Method for Hartree-Fock Exchange Calculations ofLarge Moleculesâ€ť, J. Chem. Phys. 105 (1996) 8969-8972.