RSchr

RSchr is designed to solve one-electron Schrödinger equation. The implemented algorithm is dedicated for analyzing the molecular systems, hence the one-electron Schrödinger equation is defined on the finite domain with zero Dirichlet boundary conditions.

The discretization of a continuous problem is based on the Finite Element Method with tensor product of b-splines as a basis functions.

In the current version the program RSchr calculates the lowest eigenvalues.

The program is implemented in C++ and MPI. It is dedicated for massively parallel computers.

More details on RSchr.