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RSchr-5 calculates the smallest eigenvalues of the one-electron Schrödinger equation.
The solved problem is defined on the finite domain, which is a box. The problem is solved with the zero Dirichlet boundary conditions.
The implemented algorithm uses Finite Element Method with B-splines as basis functions. Disctretization leads to generalized eigenvalue problem.
Program RSchr-5 solves the generalized eigenvalue problem by algorithms implemented in SLEPc amd PETSc libraries. It uses Krylov-Schur algorithm from SLEPc library.
The program is implemented in C++.
The implementation is based on Message Passing Interface (MPI).
Features
- Finite Element Method
- Schrödinger equation
- MPI
- C++
Project Samples
License
GNU General Public License version 3.0 (GPLv3)Follow RSchr-5
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