Quantum chemistry, Sobolev spaces and SCF

Authors
Bach, A Amat, L Besalu, E Carbo-Dorca, R Ponec, R
Citation
A. Bach et al., Quantum chemistry, Sobolev spaces and SCF, J MATH CHEM, 28(1-3), 2000, pp. 59-70
Citations number
44
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF MATHEMATICAL CHEMISTRY
ISSN journal
02599791 → ACNP
Volume
28
Issue
1-3
Year of publication
2000
Pages
59 - 70
Database
ISI
SICI code
0259-9791(2000)28:1-3<59:QCSSAS>2.0.ZU;2-U
Abstract
Extended wavefunctions, including the wavefunction gradient, and the norm i nduced Sobolev spaces are presented as a mathematical structure well adapte d to the approximate quantum-chemical formalism, customarily used to handle the Schrodinger equation. A useful application, related to the solution of SCF Euler equations in matrix form, is also analysed.