Quantum chemistry, Sobolev spaces and SCF

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.

Año de publicación:

2000

Keywords:

• Kinetic energy
• Sobolev transformation
• Generalised secular equations
• LCAO-MO theory
• SCF theory
• Sobolev spaces
• Quantum chemistry
• Schrödinger equation
• Extended wavefunctions

Fuente:

scopus