This is the Linux app named RAtom to run in Linux online whose latest release can be downloaded as ratom-1.6.6.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
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RAtom to run in Linux online
DESCRIPTION
RAtom solves nonlinear Kohn-Sham equation for the neutral atom. The adaptive algorithm based on finite element method (FEM) is implemented.Discretization of the differential eigenvalue problem is done by finite element method with Lobatto polynomials as a basis functions. High order Gauss quadratures are applied in order to obtain the total energy of atom with absolut accuracy of 1E-6 hartree.
Disctretization leads to generalized eigenvalue problem, which is solved by procedures from LAPACK libraries.
The program is implemented in C++, it runs as a single thread.
The implemented algorithm is described in the following papers:
1. Z. Romanowski, "Adaptive solver of a Kohn-Sham equation for an atom", Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
2. Z. Romanowski, "Application of h-adaptive, high order finite element method to solve radial Schrödinger equation", Molecular Physics, vol. 107, pp. 1339-1348 (2009).
Further questions: romz@wp.pl
Features
- Kohn-Sham equation
- Finite Element Method
- Adaptive algorithm
- Numerical method in C++
Audience
Science/Research, Education, Advanced End Users, Developers
User interface
Console/Terminal, Command-line
Programming Language
C++
This is an application that can also be fetched from https://sourceforge.net/projects/ratom/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.
