Physics – Computational Physics
Scientific paper
2009-10-21
Physics
Computational Physics
Scientific paper
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.
Amsler Maximilian
Genovese Luigi
Ghasemi Seyed Alireza
Goedecker Stefan
Hennig Richard G.
No associations
LandOfFree
The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-143932