Title | Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods |
Publication Type | Journal Article |
Year of Publication | 2010 |
Authors | S. Ghasemi A, Amsler M, Hennig RG, Roy S, Goedecker S, Lenosky TJ, Umrigar C.J, Genovese L, Morishita T, Nishio K |
Journal | Phys. Rev. B |
Volume | 81 |
Date Published | Jun 9 |
ISSN | 1098-0121 |
Abstract | The accuracy of the fundamental properties of the energy landscape of silicon systems obtained from density functional theory with various exchange-correlation functionals, a tight binding scheme, and force fields is studied. Depending on the application, quantum Monte Carlo or density functional theory results serve as quasiexact reference values. In addition to the well-known accuracy of density functional methods for geometric ground states and metastable configurations we find that density functional methods give a similar accuracy for transition states and thus a good overall description of the energy landscape of the silicon systems. On the other hand, force fields give a very poor description of the landscape that are in most cases too rough and contain many spurious local minima and saddle points or ones that have the wrong height. |
DOI | 10.1103/PhysRevB.81.214107 |
Investigating Quantum Monte Carlo, Electronic Structure Theory