Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aepa_v1_0.tar.gz(153 Kbytes)
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_0
Distribution 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.