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Author Levitt, Antoine
Source CiteSeerX
Content type Text
File Format PDF
Subject Domain (in DDC) Computer science, information & general works ♦ Data processing & computer science
Subject Keyword Multiconfiguration Dirac-fock Equation ♦ Weakly Relativistic Regime ♦ Mcdf Equation ♦ Single-configuration Relativistic Model ♦ Electronic N-body Wave Function ♦ Coupled System ♦ Critical Point ♦ Multiconfiguration Dirac-fock ♦ Linear Combination ♦ New Variational Principle ♦ Nonlinear Eigenvalue Equation ♦ Non-constrained Critical Point ♦ Relativistic Molecular System ♦ Associated Energy Functional ♦ Occupation Number ♦ Multiconfiguration Nonrelativistic Model ♦ Slater Determinant
Abstract Abstract. The multiconfiguration Dirac-Fock (MCDF) model uses a linear combination of Slater determinants to approximate the electronic N-body wave function of a relativistic molecular system, resulting in a coupled system of nonlinear eigenvalue equations, the MCDF equations. In this paper, we prove the existence of solutions of these equations in the weakly relativistic regime. First, using a new variational principle as well as results of Lewin on the multiconfiguration nonrelativistic model, and Esteban and Séré on the single-configuration relativistic model, we prove the existence of critical points for the associated energy functional, under the constraint that the occupation numbers are not too small. Then, this constraint can be removed in the weakly relativistic regime, and we obtain non-constrained critical points, i.e. solutions of the
Educational Role Student ♦ Teacher
Age Range above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study
Learning Resource Type Article
Publisher Date 2013-01-01