Spectral-Product Methods for Electronic Structure Calculations (Postprint)
Abstract
Progress is reported in development, implementation, and application of a spectral method for ab initio studies of the electronic structure of matter. In this approach, antisymmetry restrictions are enforced subsequent to construction of the many-electron Hamiltonian matrix for an atom or molecule in an orthonormal spectral-product basis. The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices in the antisymmetric basis states commonly employed in conventional calculations of adiabatic potential energy surfaces, providing an alternative ab initio formalism potentially suitable for computational applications more generally.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 12, 2007
- Accession Number
- ADA473684
Entities
People
- J. A. Boatz
- J. D. Mills
- P. W. Langhoff
- R. J. Hinde
Organizations
- San Diego Supercomputer Center