Many-Body Molecular Dynamics Simulations of Ionic Systems: From Clusters to Bulk and Interfaces
Abstract
The objective of this research is the development of a methodology for the molecular-level modeling of molecular ions with internal degrees of freedom from the gas to the condensed phase using a manybody molecular dynamics (MB-MD) approach. MB-MD combines machine-learning manybody (MB) potentials derived entirely from “first principles” with quantum molecular dynamics (MD) methods based on the path-integral formalism.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jul 15, 2016
- Source ID
- FA95501610327
Entities
People
- Francesco Paesani
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of California, San Diego