Convergence Study of Different Approaches of Solving the Hartree-Fock Equation on the Potential Curve of the Hydrogen Fluoride
The aim of the paper is to compare the convergence of chosen numerical methods, namely the Direct Inversion of the Iterative Subspace and the Inexact Restoration Method, for solving the nonlinear eigenvalue problem occurring in the electronic structure calculations. We have selected the Hartree-Fock approximation where the behavior of the energy functional is known. The numerical experiments are performed on the modeling of the potential curve of the Hydrogen fluoride molecule. The results will be used as a clue for the development of optimization methods in the area of the Density Functional Theory.
KeywordsElectronic structure calculations Direct Inversion of the Iterative Subspace Inexact Restoration Method Hartree-Fock approximation
This work was supported by The Ministry of Education, Youth and Sports from the National Programme of Sustainability (NPS II) project IT4Innovations excellence in science - LQ1602, by Grant of SGS No. SP2018/165 and SP2018/178, VŠB - Technical University of Ostrava, Czech Republic. An important support has been provided by project OPEN-10-35 within the Open Access Call announced by IT4Innovations which enabled us to use the supercomputing services.
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