Car-Parrinello Method

Synonyms

Ab initio molecular dynamics; First-principles molecular dynamics

Definition

A Car–Parrinello simulation is a molecular dynamics based calculation in which the finite-temperature dynamics of a system of N atoms is generated using forces obtained directly from electronic structure calculations performed “on the fly” as the simulation proceeds. A typical Car–Parrinello simulation employs a density functional description of the electronic structure, a plane-wave basis expansion of the single-particle orbitals, and periodic boundary conditions on the simulation cell. The original paper has seen an exponential rise in the number of citations, and the method has become a workhorse for studying systems which undergo nontrivial electronic structure changes.

Discussion

Introduction

Atomistic modeling of many systems in physics, chemistry, biology, and materials science requires explicit treatment of chemical bond-breaking and forming events. The methodology of ab initiomolecular...