534 citations · 1k across the 6 of their papers we have counts for
7 papers
On pair functions for strong correlations
Jason K. Ellis, Richard L. Martin, Gustavo E. Scuseria
The UHF wave function may be written as a spin-contaminated \textit{pair} wave function of the APSG form, and the overlap of the alpha and beta corresponding orbitals of the UHF so…
Effect of Intra-molecular Disorder and Inter-molecular Electronic Interactions on the Electronic Structure of Poly-p-Phenylene Vinylene (PPV)
Ping Yang, Enrique R. Batista, Sergei Tretiak +3
We investigate the role of intra-molecular conformational disorder and inter-molecular electronic interactions on the electronic structure of disorder clusters of poly-p-phenylene…
Mott Transition of MnO under Pressure: Comparison of Correlated Band Theories
Deepa Kasinathan, J. Kunes, K. Koepernik +8
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation +…
The Hydration Number of Li+ in Liquid Water
Susan B. Rempe, Lawrence R. Pratt, Gerhard Hummer +3
A theoretical treatment based upon the quasi-chemical theory of solutions predicts the most probable number of water neighbors in the inner shell of a Li+ ion in liquid water to be…
Ab Initio Quantum Chemistry using the Density Matrix Renormalization Group
Steven R. White, Richard L. Martin
In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods,…
Application of Gradient-Corrected Density Functional Theory to the Structures and Thermochemistries of $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$
Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox…