Influence of k-point sampling on stability of structures obtained by ab initio MD simulations

0Citations
Citations of this article
5Readers
Mendeley users who have this article in their library.
Get full text

Abstract

By introducing the fractional occupation of the energy levels and increasing the number of k-point sampling, we studied how the lattice parameters of crystalline Si were improved in constant pressure ab initio molecular dynamics simulations. The deformation in β-tin structure was considerably reduced as the number of k-point was increased. A phase transition from diamond to the simple hexagonal structures is reproduced in simulation with 64 k-points. © 2001 Elsevier Science B.V. All rights reserved.

Cite

CITATION STYLE

APA

Tashiro, J., Morishita, T., & Nosé, S. (2001). Influence of k-point sampling on stability of structures obtained by ab initio MD simulations. In Computer Physics Communications (Vol. 142, pp. 281–284). https://doi.org/10.1016/S0010-4655(01)00346-0

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free