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http://www.tp.cau.de/schattke/qirm/doc/qirm_doku.3.ps.gz
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The project quantum Monte-Carlo for real materials started 1989 with the work of
Harald Eckstein in the Schattke research group. His PhD thesis comprises
among others the implementation of the method for bulk solids
and a successful application to Lithium and Galliumarsenide[1,2].
The generalization to solid surfaces and the dynamics, as phonons and
electron-phonon interaction, has been started in 1996 by Robert Bahnsen.
For a limited time Dietmar Schulz worked in the project fulfilling the requirements
of a Diploma thesis. The implementation of this version was finished in 2000[3], though in the course of development many new
interesting problems arose, which are worth of further investigation. As a principal
advantage of QMC many-body aspects which otherwise are inaccessible
can be investigated.
The here presented version 3.0 contains significant improvements with respect
to the surface and offers the first access to the electron-phonon coupling[4].
Here a short list of future developments as motivation:
Extension to include diffusion Monte-Carlo
Exact access to excited states
Extension of the random walk for stochastic optimization
New materials: GaN, Be
Estimate of suitable pseudopotentials
Molecular dynamics, forces
Exchange-correlation functional
Interface to standard DFT programs