The coupled electron-ion monte carlo method

Carlo Pierleoni, David M. Ceperley

Research output: Chapter in Book/Report/Conference proceedingChapter


Twenty years ago Car and Parrinello introduced an efficient method to perform Molecular Dynamics simulation for classical nuclei with forces computed on the "fly" by a Density Functional Theory (DFT) based electronic calculation [1]. Because the method allowed study of the statistical mechanics of classical nuclei with many-body electronic interactions, it opened the way for the use of simulation methods for realistic systems with an accuracy well beyond the limits of available effective force fields. In the last twenty years, the number of applications of the Car-Parrinello ab-initio molecular dynamics has ranged from simple covalent bonded solids, to high pressure physics, material science and biological systems. There have also been extensions of the original algorithm to simulate systems at constant temperature and constant pressure [2], finite temperature effects for the electrons [3], and quantum nuclei [4].

Original languageEnglish (US)
Title of host publicationComputer Simulations in Condensed Matter Systems
Subtitle of host publicationFrom Materials to Chemical Biology Volume 1
EditorsMauro Ferrario, Giovanni Ciccotti, Kurt Binder
Number of pages43
StatePublished - 2006

Publication series

NameLecture Notes in Physics
ISSN (Print)0075-8450

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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