Basis-set convergence of highly defected sites in amorphous carbon

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

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

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 (US)
Pages (from-to)9354-9359
Number of pages6
JournalPhysical Review B
Volume52
Issue number13
DOIs
StatePublished - 1995
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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