Numerical solution of the radial Dirac equation in pseudopotential construction

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dc.creatorCertik, Ondrej
dc.date2007-10-17
dc.date2007-10-19
dc.date.accessioned2026-07-07T08:36:59Z
dc.date.available2026-07-07T08:36:59Z
dc.descriptionIn the present work we study numerical solution of the radial Dirac equation in a specific case - ab-initio pseudopotential generating process - which is needed within the electronic structure calculations using a Density Functional Theory (DFT) combined with a pseudopotential method. We give a brief introduction to DFT, derive the radial Dirac and Schrodinger equations, show how to solve them both for a given energy and as an eigenvalue problem using a known asymptotic behavior of the solution. Next we compare the nonrelativistic and relativistic eigenvalues for one electron atom. Finally we state a few words about the computer implementation.
dc.descriptionBachelor thesis, 35 pages, typos corrected
dc.identifierhttps://arxiv.org/abs/0710.3408
dc.identifierhttp://arxiv.org/abs/0710.3408
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/140252
dc.subjectAtomic Physics
dc.titleNumerical solution of the radial Dirac equation in pseudopotential construction
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