The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
Computational Physics
2009-10-22 v1 Chemical Physics
Abstract
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to the well known accuracy of DFT methods for geometric ground states and metastable configurations we find that DFT methods give a similar accuracy for transition states and thus a good overall description of the energy landscape. On the other hand, force fields give a very poor description of the landscape that are in most cases too rugged and contain many fake local minima and saddle points or ones that have the wrong height.
Keywords
Cite
@article{arxiv.0910.4050,
title = {The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods},
author = {S. Alireza Ghasemi and Maximilian Amsler and Richard G. Hennig and Shantanu Roy and Stefan Goedecker and C. J. Umrigar and Luigi Genovese and Thomas J. Lenosky and Tetsuya Morishita and Kengo Nishio},
journal= {arXiv preprint arXiv:0910.4050},
year = {2009}
}