Atomic Spectral Methods for Molecular Electronic Structure Calculations
Abstract
New theoretical methods are reported for ab initio calculations of the adiabatic (Born-Oppenheimer) electronic wave functions and potential energy surfaces of molecules and other atomic aggregates. An outer product of complete seets of atomic eigenstates familiar from perturbation-theoretical treatments of long-range interactions is employed as a representational basis without prior enforcement of aggregate wave function antisymmetry. The nature and attributes of this atomic spectral-product basis are indicated, completeness proofs for representation of antisymmetric stated provided, convergence of Schrodinger eigenstates in the basis established, and strategies for computational implementation of the theory described.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 30, 2004
- Accession Number
- ADA429238
Entities
People
- J. A. Boatz
- J. A. Sheehy
- P. W. Langhoff
- R. J. Hinde
Organizations
- San Diego Supercomputer Center