Ab initiomolecular dynamics in adaptive coordinates

1995/03/31 by François Gygi, Francois Gygi · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Spectroscopy and Laser Applications #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci #mtrl-th

paper · pdf · doi:10.1103/physrevb.51.11190

11 pages, 3 PostScript figures

arxiv created 1995/03/31 · openalex publication_date 1995/04/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We present a formulation of ab initio molecular dynamics that exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a molecular-dynamics simulation of the CO₂ molecule, and allows the reproduction of detailed features of its vibrational spectrum such as the splitting of the Raman \mathrm\ensuremathσ_g⁺ mode caused by Fermi resonance. This approach opens the way to highly accurate ab initio simulations of organic compounds.

Citations

• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients

Cited by

• Linear-scaling density-functional-theory technique: The density-matrix approach