Gustavo Scuseria
Robert A. Welch Professor of Chemistry and Physics and Astronomy
Publications
J. Paier, X. Ren, P. Rinke, G. E. Scuseria, . Assessment of correlation energies based on the random-phase approximation, New J. Phys. 14, 043002 (2012).
K. Samanta, C. A. Jiménez-Hoyos, and G. E. Scuseria, . Exploring copper oxide cores using projected Hartree-Fock theory, J. Chem. Theory Comput. 8, 4944-4949 (2012).
J. McMinis, B. K. Clark, J. Kim, and G. E. Scuseria, . Multideterminant wave functions in quantum Monte Carlo, , J. Chem. Theory Comput. 8, 2181-2188 (2012).
L. Bytautas, N. Matsunaga, G. E. Scuseria, and K. Ruedenberg Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrumJ. Phys. Chem. A 116, 1717-1729 (2012)
A. J. Garza and G. E. Scuseria, Comparison of self-consistent field convergence acceleration techniques, J. Chem. Phys. 137, 054110 (2012).
X.-D. Wen, R. L. Martin, L. E. Roy, G. E. Scuseria, S. P. Rudin, E. R. Batista, T. M. McCleskey, B. L. Scott, E. Bauer, J. J. Joyce, and T. Durakiewicz, Effect of spin-orbit coupling on the actinide dioxides AnO2 (An = Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study, J. Chem. Phys. 137, 154707 (2012).
R. Haunschild, M. M. Odashima, G. E. Scuseria, J. P. Perdew, and K. Capelle, Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment, J. Chem. Phys. 136, 184102 (2012).
M. J. Lucero, T. M. Henderson, and G. E. Scuseria, Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional, J. Phys. Condens. Matt. 24, 145504 (2012).
R. Haunschild, J. P. Perdew, and G. E. Scuseria, Insensitivity of revTPSSh towards its parameters, J. Chem. Phys. 137, 224104 (2012).
C. A. Jimenez-Hoyos, R. Rodriguez-Guzman, and G. E. Scuseria, N-electron Slater determinants from nonunitary canonical transformations of fermion operators, Phys. Rev. A 86, 052102 (2012).
T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria, Projected Hartree-Fock Theory, J. Chem. Phys. 136, 164109 (2012)
X.-D. Wen, S. P. Rudin, E. R. Batista, D. L. Clark, G. E. Scuseria, and R. L. Martin, Rotational rehybridization and the high temperature phase of UC2, Inorg. Chem. 51, 12650-12659 (2012).
R. Rodrıguez-Guzman, K. W. Schmid, C. A. Jimenez-Hoyos, and G. E. Scuseria, Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model, Phys. Rev. B 85, 245130 (2012).
F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria . Accurate modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory. , Phys. Rev. B , 84 2011: 115122
J. K. Ellis, C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria . Constrained-pairing mean-field theory. V. Triplet pairing formalism. J. Chem. Phys. , 135 2011: 034112
J. K. Ellis, M. J. Lucero, and G. E. Scuseria . The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory. App. Phys. Lett. , 99 2011: 261908
V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional. Acc. Chem. Res., 44 2011: 269-279
T. M. Henderson, J. Paier, and G. E. Scuseria Accurate treatment of solids with the HSE screened hybrid. , Phys. Status Solidi B, 248 2011: 767-774
B. K. Clark, M. A. Morales, J. McMinis, J. Kim, and G. E. Scuseria Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm. J. Chem. Phys. , 135 2011: 244105
T. Tsuchimochi and G. E. Scuseria Constrained active space unrestricted mean-field methods for controlling spin contamination. , J. Chem. Phys. , 134 2011: 064101
R. M. Irelan, T. M. Henderson, and G. E. Scuseria Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation. J. Chem. Phys., 135 2011: 094105
G. E. Scuseria, C. A. Jimenez-Hoyos, T. M. Henderson, J. K. Ellis, and K. Samanta Projected quasiparticle theory for molecular electronic structure,. J. Chem. Phys. , 135 2011: 124108
F. Labat, C. Pouchan, C. Adamo, and G. E. Scuseria Role of non-local exchange in molecular crystals: the case of two proton-ordered structures of ice. J. Comp. Chem. , 32 2011: 2177-2185
M. J. Lucero, I. Aguilera, P. Palacios, C. V. Diaconu, P. Wahnon, and G. E. Scuseria Screened Hybrid and Self-Consistent GW Calculations of Magnesium/Cadmium Indium Sulfide Materials. Phys. Rev. B, 83 2011: 205128
L. Bytautas, T. M. Henderson, C. A. Jimenez-Hoyos, J. K. Ellis, and G. E. Scuseria Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy. J. Chem. Phys., 135 2011: 044119
T.Tsuchimochi, G.E. Scuseria, and A.Savin Constrained-Pairing Mean-Field Theory. III. Inclusion of density functional exchange and correlation effects via alternative densities. J. Chem. Phys., 132 2010: 024111
T.Tsuchimochi, T.M. Henderson, G.E. Scuseria, and A. Savin Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory. J. Chem. Phys., 133 2010: 134108
J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Gruneis, and G. Kresse Hybrid functionals including random phase approximation correlation and second-order screened exchange. J. Chem. Phys., 132 2010: 094103
A. F. Izmaylov and G. E. Scuseria Laplace Transform Second Order Møller-Plesset Methods in the Atomic Orbital basis for Periodic Systems. Chapter 1 in Accurate Condensed-Phase Quantum Chemistry "Computation in Chemistry" Series, 2010
T.M. Henderson, C.A. Jimenez-Hoyos and G.E. Scuseria Many-electron self-interaction and spin polarization errors in local hybrid density functionals. J. Chem. Phys, 133 2010: 134116
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
T.M. Henderson and G.E. Scuseria The connection between self-interaction and static correlation: A random phase approximation perspective. Mol. Phys., 108 2010: 2511-2517
J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele, and J. Hutter Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets. Phys. Rev. B , 80 2009: 174114
J. Kundu, O. Neumann, B. G. Janesko, D. Zhang, S. Lal, A. Barhoumi, G. E. Scuseria, and N. J. Halas Adenine- and adenosine monophosphate (AMP)- gold binding interactions studied by surface enhanced Raman and infrared spectroscopies. J. Phys. Chem. , 113 2009: 14390-14397
C. A. Jimenez-Hoyos, B. G. Janesko, G. E. Scuseria, V. N. Staroverov, and J. P. Perdew Assessment of a density functional with full exact exchange and balanced nonlocality of correlation. Mol. Phys. , 107 2009: 1077-1088
T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria Can short-range hybrids describe long-range properties? . J. Chem. Phys. , 131 2009: 044108
G. E. Scuseria and T. Tsuchimochi Constrained-Pairing Mean-Field Theory. II. Exact treatment of dissociations to non-degenerate orbitals. J. Chem. Phys. , 131 2009: 164119
B. G. Janesko and G. E. Scuseria Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals. Phys. Chem. Chem. Phys. , 11 2009: 9677-9686
P. Rivero, I. P. R. Moreira, G. E. Scuseria and F. Illas Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals. Phys. Rev. B , 79 2009: 245129
O. Hod and G. E. Scuseria Electromechanical properties of suspended grapheme nanoribbons. Nano Lett. , 9 2009: 2619-2622
C. A. Jimenez-Hoyos, B. G. Janesko, and G. E. Scuseria Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts. J. Phys. Chem. A , 113 2009: 11742-11749
E. Cances, G. Stoltz, G. E. Scuseria, V. N. Staroverov, and E. R. Davidson Local exchange potentials for electronic structure calculations. MathS in Action , 2 2009: 1-42
R. Haunschild, B. G. Janesko, and G. E. Scuseria Local hybrids as a perturbation to global hybrid functionals. J. Chem. Phys., 131 2009: 154112
T. M. Henderson, B. G. Janesko, G. E. Scuseria, and A. Savin Locally range separated hybrids as linear combinations of local hybrids. Int. J. Quantum Chem. 109, 109 2009: 2023-2032
B. G. Janesko, T. M. Henderson, and G. E. Scuseria Long-range corrected hybrid functionals including random phase approximation correlation: Application to noncovalent interactions. J. Chem. Phys. , 131 2009: 034110
E. Weintraub, T. M. Henderson, and G. E. Scuseria Long-range corrected hybrids based on a new model exchange hole. J. Chem. Theory Comp. , 5 2009: 754-762
B. G. Janesko, T. M. Henderson, and G. E. Scuseria Long-range-corrected hybrids including random phase approximation correlation. J. Chem. Phys., 130 2009: 081105
B. G. Janesko and G. E. Scuseria Molecule-surface orientational averaging in surface enhanced Raman optical activity spectroscopy. J. Phys. Chem. C, 113 2009: 9445-9449
A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria Regularized gradient expansion for atoms, molecules and solids, . J. Chem. Theory Comp. , 5 2009: 763-769
B. G. Janesko, T. M. Henderson, and G. E. Scuseria Screened hybrid density functionals for solid-state chemistry and physics. Phys. Chem. Chem. Phys. , 11 2009: 443-454
T. Tsuchimochi and G. E. Scuseria Strong correlations via constrained-pairing mean-field theory. J. Chem. Phys. , 131 2009: 121102
B. G. Janesko and G. E. Scuseria The role of the reference state in long-range random phase approximation correlation. J. Chem. Phys. , 131 2009: 154106
I. S Lim and G. E. Scuseria A screened hybrid density functional study of metallic thorium carbide. Chem. Phys. Lett., 460 2008: 137-140
E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G. E. Scuseria Accurate solid-state band gaps via screened hybrid electronic structure calculations. J. Chem. Phys., 129 2008: 011102
A. F. Izmaylov and G. E. Scuseria Analytical infrared intensities for periodic systems with local basis sets. Phys. Rev. B, 77 2008: 165131
E. N. Brothers, A. F. Izmaylov, G. E. Scuseria, and K. N. Kudin Analytically calculated polarizability of carbon nanotubes: Single Wall, co-axial, and bundled systems. J. Phys. Chem. C, 112 2008: 1396-1400
T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin Assessment of a middle-range hybrid functional. J. Chem. Theory Comput., 4 2008: 1254-1262
R. F. Curl, M. K. Lee, and G. E. Scuseria C60 Buckminsterfullerene high yields unraveled. J. Phys. Chem. A, 112 2008: 11951-11955
J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction. Phys. Rev. A, 78 2008: 052513
L. E. Roy, T. Durakiewicz, R. L. Martin, J. E. Peralta, G. E. Scuseria, C. G. Olson, J. J. Joyce, and E. Guziewicz Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory. J. Comp. Chem., 29 2008: 2288-2294
N. Marom, O. Hod, G. E. Scuseria, and L. Kronik Electronic structure of copper phthalocyanine: A comparative density functional theory study. J. Chem. Phys., 128 2008: 164107
E. N. Brothers and G. E. Scuseria Enhanced enthalpies of formation from density functional theory through molecular reference states. J. Phys. Chem. A, 112 2008: 13706-13711
C. A. Jimenez-Hoyos, B. G. Janesko and G. E. Scuseria Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities. Phys. Chem. Chem Phys., 10 2008: 6621
J. Tao, V. N. Staroverov, G. E. Scuseria, and J. P. Perdew Exact-exchange energy density in the gauge of a semilocal density-functional approximation. Phys. Rev. A 2008: 012509
D. Jacquemin, E. A. Perpète, G. E. Scuseria, I. Ciofini, and C. Adamo Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes. Chem. Phys. Lett., 465 2008: 226-229
T. M. Henderson, B. G. Janesko and G. E. Scuseria Generalized gradient approximation model exchange holes for range-separated hybrids. J. Chem. Phys., 128 2008: 194105
O. Hod, V. Barone, and G. E. Scuseria Half-metallic grapheme nanodots: A comprehensive first-principles theoretical study. Phys. Rev. B, 77 2008: 035411
O. Hod and G. E. Scuseria Half-metallic zigzag carbon nanotube dots. ACS Nano, 2 2008: 2243-2249
B. G. Janesko and G. E. Scuseria Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals. J. Chem. Phys., 128 2008: 244112
A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin Hybrid functionals with local range separation. J. Chem. Phys., 129 2008: 124103
C. S. Levin, J. Kundu, B. G. Janesko, G. E. Scuseria, R. M. Raphael, and N. J. Halas Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies. J. Phys. Chem. B, 112 2008: 14168-14174
I. Infante, L. Gagliardi, and G. E. Scuseria Is fullerene C60 large enough to host a multiply bonded dimetal?. J. Am. Chem. Soc., 130 2008: 7459-7465
K. N. Heck, B. G. Janesko, G. E. Scuseria, N. J. Halas Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells. J. Am. Chem. Soc., 130 2008: 16592-1660
B. G. Janesko and G. E. Scuseria Parameterized local hybrid functionals from density matrix similarity metrics. J. Chem. Phys., 128 2008: 084111
T. M. Henderson, B. G. Janesko, and G. E. Scuseria Range separation and local hybridization in density functional theory. J. Phys. Chem. A, 112 2008: 12530-12542
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
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
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 Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett., 100 2008: 136406
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
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
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
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
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)
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