Published June 1988
| Version v1
Journal article
Polyatomic SCF calculations with numerical orbitals. II. Methods to reduce integration and Truncation error
- 1. Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611
Description
We discuss an improved technique for handling the Coulomb singularity in the momentum space Hartree-Fock equations. This method improves the quality of numerical orbitals by significantly reducing the integration error. We also examine a number of ways of reducing truncation error in these calculations. copyright 1988 Academic Press, Inc
Additional details
Publishing Information
- Journal Title
- J. Comput. Phys.
- Journal Volume
- 76
- Journal Issue
- 2
- Series
- J. Comput. Phys.
- Journal Page Range
- 263-280
- ISSN
- 0021-9991
- CODEN
- JCTPA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 19079857
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BORON IONS; COULOMB FIELD; DEUTERIUM; HARTREE-FOCK METHOD; HELIUM; MOLECULAR STRUCTURE; MOLECULES; NUMERICAL SOLUTION; PHASE SPACE; SINGULARITY; TRITIUM
- Descriptors DEC
- ATOMIC IONS; BETA DECAY RADIOISOTOPES; BETA-MINUS DECAY RADIOISOTOPES; CHARGED PARTICLES; ELECTRIC FIELDS; ELEMENTS; HYDROGEN ISOTOPES; IONS; ISOTOPES; LIGHT NUCLEI; MATHEMATICAL SPACE; NONMETALS; NUCLEI; ODD-EVEN NUCLEI; ODD-ODD NUCLEI; RADIOISOTOPES; RARE GASES; SPACE; STABLE ISOTOPES; YEARS LIVING RADIOISOTOPES