LiMeReC - The Linz Metal Cluster Real-Space Code
A real-space density functional theory program package
This site is home to two program packages:
- LiMeRec: A pseudo-potential DFT code that is formulated entirely in real-space and uses a diffusion algorithm based on high-order factorizations of the Kohn-Sham evolution operator. The code was initially aimed at metal clusters (hence the name), but now uses standard non-local pseudo-potentials generated by the fhi98PP package. LiMeReC can also provides an efficient method for simulations in strong external magnetic fields (i.e. magnetic fields that exceed the regieme of linear response theory).
- Schroedsolve: A program package to solve local one-body Schrödinger equations, using a diffusion algorithm based on high-order factorizations of the evolution operator. Schroedsolve provides the same eigenvalue solver that is utilized in LiMeReC, in a simpler and easy to use package for solving one-, two- and three-dimensional Schrödinger equations.