Now showing items 1-5 of 5
Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles
(Georgia Institute of Technology, 2005-11)
The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model ...
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
(Georgia Institute of Technology, 2010-05)
Density fitting (DF) approximations have been used to increase the efficiency of several quantum mechanical methods. In this work, we apply DF and a related approach, Cholesky decomposition (CD), to wave function-based ...
Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
(Georgia Institute of Technology, 2010-07)
Symmetry-adapted perturbation theory (SAPT) offers insight into the nature of intermolecular interactions. In addition, accurate energies can be obtained from the wave function-based variant of SAPT provided that intramonomer ...
Frontiers in electronic structure theory
(Georgia Institute of Technology, 2010-03)
Current and emerging research areas in electronic structure theory promise to greatly extend the scope and quality of quantum chemical computations. Two particularly challenging problems are the accurate description of ...
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
(Georgia Institute of Technology, 2009-07)
Meta-generalized-gradient approximations (meta-GGAs) in density-functional theory are exchange-correlation functionals whose integrands depend on local density, density gradient, and also the kinetic-energy density. It has ...