\texttt{Dftatom}: a robust and general Schrödinger and Dirac solver for atomic structure calculations

DOI10.1016/j.cpc.2013.02.014zbMath1286.81010arXiv1209.1752OpenAlexW2061683585MaRDI QIDQ2446015

Jiří Vackář, John Ernest Pask, Ondřej Čertík

Publication date: 15 April 2014

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

Full work available at URL: https://arxiv.org/abs/1209.1752

zbMATH Keywords

Schrödinger equationDirac equationdensity functional theoryatomic structureelectronic structureshooting methodKohn-Sham equationsFortran 95

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Statistical mechanics of solids (82D20) Software, source code, etc. for problems pertaining to quantum theory (81-04) Variational principles of physics (49S05) Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (6)

On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation ⋮ Wide ranging equation of state with \texttt{Tartarus}: a hybrid Green's function/orbital based average atom code ⋮ High-order finite element method for atomic structure calculations ⋮ Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations ⋮ Dftatom ⋮ NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations

Cites Work

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• A B-spline Galerkin method for the Dirac equation
• The grasp2k relativistic atomic structure package
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• A finite-difference Newton-Raphson solution of the two-center electronic Schrödinger equation
• Self-Consistent Fields and Diamagnetic Susceptibility for Magnesium III
• A projector augmented wave (PAW) code for electronic structure calculations. II: Pwpaw for periodic solids in a plane wave basis

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