RSchr-5

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

The smallest eigenvalues calculated by RSchr

Project Activity

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License

GNU General Public License version 3.0 (GPLv3)

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RSchr-5 Web Site

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Additional Project Details

Operating Systems

Linux

Intended Audience

Advanced End Users, Education, Science/Research

User Interface

Command-line

Programming Language

C++

Related Categories

C++ Molecular Science Software, C++ Simulation Software, C++ Physics Software

Registered

2017-01-30

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