Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] aepa_v1_0.tar.gz(153 Kbytes) | ||
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Manuscript Title: dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations | ||

Authors: Ondrej Certík, John E. Pask, Jirí Vackar | ||

Program title: dftatom | ||

Catalogue identifier: AEPA_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 184(2013)1777 | ||

Programming language: Fortran 95 with interfaces to Python and C. | ||

Computer: Any computer with a Fortran 95 compiler. | ||

Operating system: Any OS with a Fortran 95 compiler. | ||

RAM: 500 MB | ||

Keywords: Atomic structure, Electronic structure, Schrödinger equation, Dirac equation, Kohn-Sham equations, Density functional theory, Shooting method, Fortran 95, Python, C. | ||

Classification: 2.1. | ||

External routines: Numpy (http://www.numpy.org/) and Cython (http://cython.org/) | ||

Nature of problem:Solution of the Schrödinger, Dirac, and Kohn-Sham equations of Density Functional Theory for isolated atoms. | ||

Solution method:Radial integrations are carried out using a combination of asymptotic forms, Runge-Kutta, and implicit Adams methods. Eigenfunctions are determined by a combination of bisection and perturbation methods. An outward Poisson integration is employed to increase accuracy in the core region. Self-consistent field equations are solved by adaptive linear mixing. | ||

Restrictions:Spherical symmetry | ||

Unusual features:Radial integrators work for general potentials and meshes. No restriction to Coulombic or self-consistent potentials; no restriction to uniform or exponential meshes. Outward Poisson integration. Fallback to bisection for robustness. | ||

Running time:For uranium, non-relativistic density functional calculation execution time is around 0.6s for 10 ^{-6} a:u: accuracy in total energy on an Intel Core i7 1.46GHz processor.
processor. |

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