Polyatomic SCF calculations with numerical orbitals. II: Methods to reduce integration and truncation error

DOI10.1016/0021-9991(88)90143-XzbMath0658.65143MaRDI QIDQ1111356

S. H. Smith

Publication date: 1988

Published in: Journal of Computational Physics (Search for Journal in Brave)

zbMATH Keywords

truncation error; Coulomb singularity; momentum space Hartree- Fock equations; numerical orbitals; polyatomic SCF calculations

Mathematics Subject Classification ID

65R20: Numerical methods for integral equations

45K05: Integro-partial differential equations

81Q05: Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics