A B-spline Hartree-Fock program

DOI10.1016/j.cpc.2011.01.012zbMath1262.81265OpenAlexW1979316394MaRDI QIDQ1943157

Charlotte Froese Fischer

Publication date: 15 March 2013

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2011.01.012

zbMATH Keywords

Lagrange multipliersgeneralized eigenvalue problematomic structurebound statesB-spline methodsNewton-Raphson method for atoms

Mathematics Subject Classification ID

Newton-type methods (49M15) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Atomic physics (81V45) Software, source code, etc. for problems pertaining to quantum theory (81-04) Spline approximation (41A15)

Related Items (3)

DBSR\_HF: a B-spline Dirac-Hartree-Fock program ⋮ Highly accurate numerical solution of Hartree-Fock equation with pseudospectral method for closed-shell atoms ⋮ \texttt{BSHF}: a program to solve the Hartree-Fock equations for arbitrary central potentials using a B-spline basis

Uses Software

• HF86
• HF96

Cites Work

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• BSR: B-spline atomic R-matrix codes
• Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

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