Basis-set convergence of highly defected sites in amorphous carbon

J. S. Nelson, Ellen Stechel, A. F. Wright, S. J. Plimpton, P. A. Schultz, M. P. Sears

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

A systematic first-principles pseudopotential plane-wave and linear combination of atomic orbitals basis-set convergence study has been performed for a 64-atom amorphous tetrahedral carbon network (Drabold et al.). Converged results of the two methods are consistent with each other and indicate that when large, site-dependent bond-angle and bond-length distortions are present, variational freedom within a basis-set representation is crucial for an accurate representation of atomic forces. Minimal basis-set/non-self-consistent methods are not adequate for these systems, but are more applicable to systems with minimal site-dependent, electron-density distortions.

Original languageEnglish
Pages (from-to)9354-9359
Number of pages6
JournalPhysical Review B
Volume52
Issue number13
DOIs
Publication statusPublished - 1995

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Amorphous carbon
carbon
Bond length
pseudopotentials
Carrier concentration
plane waves
orbitals
Atoms
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Nelson, J. S., Stechel, E., Wright, A. F., Plimpton, S. J., Schultz, P. A., & Sears, M. P. (1995). Basis-set convergence of highly defected sites in amorphous carbon. Physical Review B, 52(13), 9354-9359. https://doi.org/10.1103/PhysRevB.52.9354

Basis-set convergence of highly defected sites in amorphous carbon. / Nelson, J. S.; Stechel, Ellen; Wright, A. F.; Plimpton, S. J.; Schultz, P. A.; Sears, M. P.

In: Physical Review B, Vol. 52, No. 13, 1995, p. 9354-9359.

Research output: Contribution to journalArticle

Nelson, JS, Stechel, E, Wright, AF, Plimpton, SJ, Schultz, PA & Sears, MP 1995, 'Basis-set convergence of highly defected sites in amorphous carbon', Physical Review B, vol. 52, no. 13, pp. 9354-9359. https://doi.org/10.1103/PhysRevB.52.9354
Nelson, J. S. ; Stechel, Ellen ; Wright, A. F. ; Plimpton, S. J. ; Schultz, P. A. ; Sears, M. P. / Basis-set convergence of highly defected sites in amorphous carbon. In: Physical Review B. 1995 ; Vol. 52, No. 13. pp. 9354-9359.
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