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Quantum chemistry, Sobolev spaces and SCF (2000)

Bach, Albert ; Amat, Lluis ; Besalú, Emili ; [et al.]

Springer

Journal of mathematical chemistry 28 (2000), S. 59-70

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ISSN: 1572-8897

Keywords: quantum chemistry ; Sobolev spaces ; Schrödinger equation ; extended wavefunctions ; kinetic energy ; Sobolev transformation ; SCF theory ; generalised secular equations ; LCAO-MO theory

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology , Mathematics

Notes: Abstract Extended wavefunctions, including the wavefunction gradient, and the norm induced Sobolev spaces are presented as a mathematical structure well adapted to the approximate quantum-chemical formalism, customarily used to handle the Schrödinger equation. A useful application, related to the solution of SCF Euler equations in matrix form, is also analysed.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1018892326762

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