Linear Scaling Electronic Structure Methods
Linear scaling electronic structure methods in chemistry and physics, S. Goedecker and G. E. Scuseria, Comp. Sci. Eng. 5, 14-21 (2003).
Achieving linear-scaling computational cost for the polarizable continuum model of solvation, G. Scalmani, V. Barone, K. N. Kudin, C. S. Pomelli, G. E. Scuseria, and M. J. Frisch, Theor. Chem. Acc. 111, 90 (2004).
Linear scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems, A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria, J. Chem. Phys. 125, 224105 (2006).
Gaussian-orbital Methods with Periodic Boundary Conditions
Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions: Efficient Evaluation of Energy and Forces via the Fast Multipole Method, K. N. Kudin and G. E. Scuseria, Phys. Rev. B 61, 16440 (2000).
Atomic Orbital Laplace transformed second-order Moller-Plesset theory for periodic systems, P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001).
A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems, O. V. Yazyev, E. N. Brothers, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 121, 2466 (2004).
Efficient evaluation of short-range Hartree-Fock exchange in periodic systems and large molecules, A. Izmaylov, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 125, 104103 (2006).
Exchange-Correlation Functionals
Local hybrid functionals, J. Jaramillo, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. 118, 1068 (2003).
Hybrid functionals based on a screened Coulomb potential, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
Climbing the density-functional ladder: Nonempirical metageneralized gradient approximation designed for molecules and solids, J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003).
Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional, S. N. Maximoff, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. 120, 2105-2109 (2004).
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions, O. A. Vydrov, G. E. Scuseria, J. P. Perdew, A. Ruzsinszky, and G. I. Csonka, J. Chem. Phys. 124, 094108 (2006).
Assessment of a long-range corrected hybrid functional, O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006).
Density Functional Theory (formalism and methodology)
Optimized effective potentials yielding Hartree-Fock energies and densities, V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 124, 141103 (2006).
Effective local potentials for orbital-dependent density functionals, V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 125, 081104 (2006).
Noncollinear magnetism in density functional calculations, J. E. Peralta, G. E. Scuseria, and M. J. Frisch, Phys. Rev. B 75, 125119 (2007).
Relativistic Effects
Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects, J. E. Peralta and G. E. Scuseria, J. Chem. Phys. 120, 5875 (2004).
Scalar relativistic all-electron density functional calculations on periodic systems, J. E. Peralta, J. Uddin, and G. E. Scuseria, J. Chem. Phys. 122, 084108 (2005).
Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation, J. I. Melo, M. C. Ruiz de Azua, J. E. Peralta, and G. E. Scuseria, J. Chem. Phys. 123, 204112 (2005).
NMR properties
Basis set dependence of NMR spin-spin couplings in density functional theory calculations: First row and hydrogen atoms, J. E. Peralta, G. E. Scuseria, J. R. Cheeseman, and M. J. Frisch, Chem. Phys. Lett. 375, 452 (2003).
Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants, S. N. Maximoff, J. E. Peralta, V. Barone, and G. E. Scuseria, J. Chem. Theory Comput. 1, 541 (2005).
Theoretical Nitrogen NMR Chemical Shifts in Octahedral Boron Nitride Cages, V. Barone, A. Koller, and G. E. Scuseria, J. Phys. Chem. A 110, 10844 (2006).
Molecular Dynamics via Density Matrix Propagation (ADMP)
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals, H. B. Schlegel, J. M. Millam, S.S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001).
Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalizations based on Mass-weighting, Idempotency, Energy Conservation,, and Choice of Initial Conditions, S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 115, 10291 (2001).
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics, H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002).
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics, S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria, and M. J. Frisch, Israel J. Chem. 42, 191 (2002).
Actinide Compounds
Hybrid density functional theory and the insulating gap of UO2, K. N. Kudin, G. E. Scuseria, and R. L. Martin, Phys. Rev. Lett. 89, 266402 (2002).
All-electron hybrid density functional calculations on UFn and UCln (n = 1-6), J. E. Peralta, E. R. Batista, G. E. Scuseria,and R. L. Martin, J. Chem. Theory Comput. 1, 612 (2005).
Lattice defects and magnetic ordering in plutonium oxides: A hybrid density functional-theory study of strongly correlated materials, I. D. Prodan, J. A. Sordo, K. N. Kudin, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 014703 (2005).
Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides, I. D. Prodan, G. E. Scuseria, and R. L. Martin, Phys. Rev. B 73, 045104 (2006).
Fullerenes
Scratching the surface of Buckminsterfullerene: The barriers for Stone-Wales transformation through symmetric and asymmetric transition states, H. F. Bettinger, B. I. Yakobson, and G. E. Scuseria, J. Am. Chem. Soc. 125, 5572 (2003).
Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C70, J. E. Peralta, V. Barone, G. E. Scuseria, and R. H. Contreras, J. Am. Chem. Soc. 126, 7428 (2004).
Carbon Nanotubes
Thermochemistry of fluorinated single wall carbon nanotubes, H. F. Bettinger, K. N. Kudin, and G. E. Scuseria, J. Am. Chem. Soc. 123, 12849 (2001).
Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study, V. Barone, J. Heyd, and G. E. Scuseria, J. Chem. Phys. 120, 7169 (2004).
Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation, V. Barone and G. E. Scuseria, J. Chem. Phys. 121, 10376 (2004).
Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes, V. Barone, J. E. Peralta, M. Wert, J. Heyd, and G. E. Scuseria, Nano Lett. 5, 1621 (2005).
Optical transitions in metallic single-walled carbon nanotubes, V. Barone, J. E. Peralta, and G. E. Scuseria, Nano Lett. 5, 1830 (2005).
Coaxial carbon nanotubes as shielded nanowires, E. N. Brothers, G. E. Scuseria, and K. N. Kudin, J. Chem. Phys. 124, 041101 (2006).
Longitudinal polarizability of carbon nanotubes, E. N. Brothers, G. E. Scuseria, and K. N. Kudin, J. Phys. Chem. B 110, 12860 (2006).
Graphene Nanoribbons
Electronic structure and stability of semiconducting graphene nanoribbons, V. Barone, O. Hod, and G. E. Scuseria, Nano Lett. 6, 2748 (2006).
Surface-Enhanced Vibrational Spectroscopy
Surface-enhanced Raman optical activity of molecules on orientationally averaged substrates: Theory of electromagnetic effects, B. G. Janesko and G. E. Scuseria, J. Chem. Phys. 125, 124704 (2006).
Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates, C. S. Levin, B. G. Janesko, R. Bardhan, G. E. Scuseria, J. D. Hartgerink, and N. J. Halas, Nano Letters 6, 2617 (2006).