Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K

Alfredo Pasquarello, Kari Laasonen, Roberto Car, Changyol Lee, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

360 Scopus citations

Abstract

We show than an ab initio molecular-dynamics scheme based on Vanderbilt ultrasoft pseudopotentials and a plane-wave expansion for the electronic orbitals allows one to perform accurate calculations for large systems containing tightly bound d-electron states. We use a novel real-space double-grid technique to deal efficiently with the localized augmentation functions in the core region. We apply our scheme in a full molecular-dynamics simulation of liquid copper at a temperature of 1500 K and find structural and dynamical properties that are in excellent agreement with experimental data.

Original languageEnglish (US)
Pages (from-to)1982-1985
Number of pages4
JournalPhysical review letters
Volume69
Issue number13
DOIs
StatePublished - 1992

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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