Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters
Loading...
Date
2006
Authors
Bubin, Sergiy
Adamowicz, Ludwik
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
In this work we present analytical expressions for Hamiltonian matrix elements with spherically symmetric, explicitly correlated Gaussian basis functions with complex exponential parameters for an arbitrary number of particles. The expressions are derived using the formalism of matrix differential calculus. In addition, we present expressions for the energy gradient that includes derivatives of the Hamiltonian integrals with respect to the exponential parameters. The gradient is used in the variational optimization of the parameters. All the expressions are presented in the
matrix form suitable for both numerical implementation and theoretical analysis. The energy and gradient formulas have been programed and used to calculate ground and excited states of the He atom using an approach that does not involve the Born-Oppenheimer approximation
Description
Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Hamiltonian matrix elements
Citation
Sergiy Bubina, Ludwik Adamowicz; 2006; Matrix elements of N-particle explicitly correlated Gaussian basis functions with complex exponential parameters; THE JOURNAL OF CHEMICAL PHYSICS