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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++
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