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

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

360 Citations (Scopus)

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
Pages (from-to)1982-1985
Number of pages4
JournalPhysical Review Letters
Volume69
Issue number13
DOIs
Publication statusPublished - 28 Sep 1992
MoE publication typeA1 Journal article-refereed

Fingerprint Dive into the research topics of 'Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K'. Together they form a unique fingerprint.

Cite this