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Asymptotic regularity of solutions to Hartree–Fock equations with Coulomb potential
Author(s) -
Flad HeinzJürgen,
Schneider Reinhold,
Schulze BertWolfgang
Publication year - 2008
Publication title -
mathematical methods in the applied sciences
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.719
H-Index - 65
eISSN - 1099-1476
pISSN - 0170-4214
DOI - 10.1002/mma.1021
Subject(s) - fock space , mathematics , eigenfunction , parametrix , operator (biology) , smoothing , asymptotic expansion , coulomb , mathematical analysis , hartree–fock method , mathematical physics , differential operator , semi elliptic operator , quantum mechanics , physics , eigenvalues and eigenvectors , electron , biochemistry , chemistry , statistics , repressor , transcription factor , gene
Abstract We study the asymptotic regularity of solutions to Hartree–Fock (HF) equations for Coulomb systems. To deal with singular Coulomb potentials, Fock operators are discussed within the calculus of pseudo‐differential operators on conical manifolds. First, the non‐self‐consistent‐field case is considered, which means that the functions that enter into the nonlinear terms are not the eigenfunctions of the Fock operator itself. We introduce asymptotic regularity conditions on the functions that build up the Fock operator, which guarantee ellipticity for the local part of the Fock operator on the open stretched cone ℝ + × S 2 . This proves the existence of a parametrix with a corresponding smoothing remainder from which it follows, via a bootstrap argument, that the eigenfunctions of the Fock operator again satisfy asymptotic regularity conditions. Using a fixed‐point approach based on Cancès and Le Bris analysis of the level‐shifting algorithm, we show via another bootstrap argument that the corresponding self‐consistent‐field solutions to the HF equation have the same type of asymptotic regularity. Copyright © 2008 John Wiley & Sons, Ltd.