Ab initio simulations of liquid semiconductors using the pseudopotential-density functional method

J. R. Chelikowsky, Jeffrey J. Derby, Vitaliy V. Godlevsky, Manish Jain, J. Y. Raty

Research output: Contribution to journalReview articlepeer-review

35 Scopus citations

Abstract

The properties of semiconductor liquids were simulated using pseudopotential density functional method (PDFM). The PFDM has dramatically altered the field of molecular dynamics by providing a means of extracting quantum forces. These forces were used in ab initio simulations of the liquid state in contrast to classical simulations which use empirical interatomic forces, quantum forces eliminate any ad hoc assumptions about the interatomic forces.

Original languageEnglish (US)
Pages (from-to)R817-R854
JournalJournal of Physics Condensed Matter
Volume13
Issue number41
DOIs
StatePublished - Oct 15 2001

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