Single determinant basis set for the non-relativistic electronic Schrödinger equation using the coupling strength parameter generalized Brillouin theorem

The Brillouin theorem has been generalized for the coupling strength parameter (a) extended non-relativistic electronic Hamiltonian (H∇+Hne+aHee). The mathematical case a=0 generates an orto-normalized set of single Slater determinants which can be used as basis set for configuration interactions (C...

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Bibliographic Details
Main Author: Kristyan, Sandor
Format: Conference Proceeding
Language:English
Subjects:
Configuration interaction
Coupling
Parameters
Relativism
Relativistic effects
Schrodinger equation
Theorems
Online Access:Get full text
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Summary:The Brillouin theorem has been generalized for the coupling strength parameter (a) extended non-relativistic electronic Hamiltonian (H∇+Hne+aHee). The mathematical case a=0 generates an orto-normalized set of single Slater determinants which can be used as basis set for configuration interactions (CI) calculations for the physical case a=1, removing the known restriction by the original Brillouin theorem and opening a new way to practice.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.5114528