Density-functional expansion methods: grand challenges

Density-functional expansion methods: Generalization of the auxiliary basis

(2011) Timothy J. Giese et al.   JOURNAL OF CHEMICAL PHYSICS

A tight binding model for water

(2011) A. T. Paxton et al.   JOURNAL OF CHEMICAL PHYSICS

Polarized Molecular Orbital Model Chemistry. 1. Ab Initio Foundations

(2011) Luke Fiedler et al.   Journal of Chemical Theory and Computation

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Improving the density functional theory description of water with self-consistent polarization

(2010) Garold Murdachaew et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional expansion methods: Evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations

(2010) Timothy J. Giese et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Variational fitting methods for electronic structure calculations

(2010) Brett I. Dunlap et al.   MOLECULAR PHYSICS

Gaussian Multipole Model (GMM)

(2009) Dennis M. Elking et al.   Journal of Chemical Theory and Computation

Self-Consistent Polarization Density Functional Theory: Application to Argon†

(2009) Katie A. Maerzke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

(2008) Daniel T. Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Spherical tensor gradient operator method for integral rotation: A simple, efficient, and extendable alternative to Slater–Koster tables

(2008) Timothy J. Giese et al.   JOURNAL OF CHEMICAL PHYSICS

Contracted auxiliary Gaussian basis integral and derivative evaluation

(2008) Timothy J. Giese et al.   JOURNAL OF CHEMICAL PHYSICS

Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization

(2008) Yang Yang et al.   Journal of Chemical Theory and Computation

Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities

(2008) Timothy J. Giese et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

OMx-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application

(2008) Tell Tuttle et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS