Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aezk_v1_0.tar.gz(346 Kbytes)|
|Manuscript Title: DBSR_HF: A B-spline Dirac-Hartree-Fock program|
|Authors: Oleg Zatsarinny, Charlotte Froese Fischer|
|Program title: DBSR_HF|
|Catalogue identifier: AEZK_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 202(2016)287|
|Programming language: Fortran 95.|
|Computer: No specific requirements to the computer.|
|Operating system: Any system with a Fortran 95 compiler.|
|Keywords: Atomic structure, Relativistic Dirac theory, Bound states, B-splines, Generalized eigenvalue problem, Projection operators, Breit interaction.|
|PACS: 02.70.Dh, 03.65.Ge, 31.15.A-.|
External routines: LAPACK (http://www.netlib.org/lapack/)
Nature of problem:
Relativistic Dirac-Hartree-Fock wavefunctions are determined for atoms in a bound state. These wavefunctions may be used to predict a variety of atomic properties.
The radial functions for large and small components of the one-electron spinor are expanded in B-spline bases. The variational principle applied to an energy functional that includes Lagrange multipliers for orthonormal constraints defines the Dirac-Hartree-Fock matrix for each orbital. Orthonormal transformations for a stationary solution were applied and Lagrange multipliers eliminated through projection operators.
There is no restriction on calculations for the average or specific term energy of any atomic configuration with shells whose angular momenta are less than or equal to 9/2.
The program allows the consideration of a few atomic states simultaneously. A simple interface through the command-line arguments allows the user to run the program with minimal initial preparations.
From a few seconds to a few minutes depending on the atom under consideration.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|