Year: 1995
Type: article
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 ${\mathrm{CO}}_{2}$ molecule, and allows the reproduction of detailed features of its vibrational spectrum such as the splitting of the Raman ${\mathrm{\ensuremath{\sigma}}}_{\mathit{g}}^{+}$ mode caused by Fermi resonance. This approach opens the way to highly accurate ab initio simulations of organic compounds.
Author: François Gygi
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1968152635