First-principles electronic structure calculations with molecular dynamics made easy

Otto F. Sankey, Gary B. Adams, Xudong Weng, John D. Dow, Yin Min Huang, John Spence, D. A. Drabold, Wei Min Hu, R. P. Wang, Stefan Klemm, Peter A. Fedders

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The technique of quantum molecular dynamics is reviewed, and a simplified approach based on a first-principles tight-binding implementation of local density theory is discussed. Several illustrations and applications of the theory are presented. Applying it to amorphous materials, we have developed a procedure for producing amorphous Si networks with small defect concentrations. Benchmark checks are made for atomic geometries at Si(111)-(2×1) and Si(001)-(2×1), p(2×2), and c(4×2) reconstructed surfaces. A simulation of a Scanning Tunneling Microscope tip interacting with a reconstructed surface is performed, and it is shown how the tip can alter the reconstruction of the surface. Simulation of a kinked Si(001) surface step and comparison to an unkinked step are also presented.

Original languageEnglish (US)
Pages (from-to)407-414
Number of pages8
JournalSuperlattices and Microstructures
Issue number4
StatePublished - 1991

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Electrical and Electronic Engineering


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