Convergence of force calculations for noncrystalline Si

D. A. Drabold; J. D. Dow; P. A. Fedders; A. E. Carlsson; Otto F. Sankey

doi:10.1103/PhysRevB.42.5345

Convergence of force calculations for noncrystalline Si

D. A. Drabold
, J. D. Dow
, P. A. Fedders
, A. E. Carlsson
, Otto F. Sankey

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points.

Original language	English
Pages (from-to)	5345-5348
Number of pages	4
Journal	Physical Review B
Volume	42
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.42.5345
State	Published - 1990

Access to Document

10.1103/PhysRevB.42.5345

Cite this

@article{20e0de3d53c24080b65e05d6f660d23b,

title = "Convergence of force calculations for noncrystalline Si",

abstract = "We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points.",

author = "Drabold, \{D. A.\} and Dow, \{J. D.\} and Fedders, \{P. A.\} and Carlsson, \{A. E.\} and Sankey, \{Otto F.\}",

year = "1990",

doi = "10.1103/PhysRevB.42.5345",

language = "English",

volume = "42",

pages = "5345--5348",

journal = "Physical Review B",

issn = "0163-1829",

number = "8",

}

TY - JOUR

T1 - Convergence of force calculations for noncrystalline Si

AU - Drabold, D. A.

AU - Dow, J. D.

AU - Fedders, P. A.

AU - Carlsson, A. E.

AU - Sankey, Otto F.

PY - 1990

Y1 - 1990

N2 - We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points.

AB - We compare the forces generated by various angle-dependent potentials and by ab initio band-structure calculations with a limited number of k points. In cells with 32 and 54 atoms we find substantial errors for all of the angle-dependent-force models, as well as for the band-structure forces with very few k points.

UR - https://www.scopus.com/pages/publications/0042231532

U2 - 10.1103/PhysRevB.42.5345

DO - 10.1103/PhysRevB.42.5345

M3 - Article

AN - SCOPUS:0042231532

SN - 0163-1829

VL - 42

SP - 5345

EP - 5348

JO - Physical Review B

JF - Physical Review B

IS - 8

ER -

Convergence of force calculations for noncrystalline Si

Abstract

Access to Document

Other files and links

Fingerprint

Cite this