## Abstract

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 language | English (US) |
---|---|

Title of host publication | Computer Simulations in Condensed Matter Systems |

Subtitle of host publication | From Materials to Chemical Biology Volume 1 |

Editors | Mauro Ferrario, Giovanni Ciccotti, Kurt Binder |

Pages | 641-683 |

Number of pages | 43 |

DOIs | |

State | Published - 2006 |

### Publication series

Name | Lecture Notes in Physics |
---|---|

Volume | 703 |

ISSN (Print) | 0075-8450 |

## ASJC Scopus subject areas

- Physics and Astronomy (miscellaneous)