Assessment of Quantum Computing to Improve Density Functional Theory
Abstract
The PIs will study the use of quantum computing platforms for two far-reaching problems in quantum science- (i) determining accurate exchange correlation functionals in Density Functional Theory (DFT); (ii) the development of an emerging approach to nonadiabatic quantum mechanics that generalizes Objective Molecular Dynamics (OMD). The research has the potential to dramatically increase the accuracy of DFT calculations and to provide a powerful new method to simulate challenging quantum dynamic problems involving interacting nuclei and electrons in flows. In simple but useful cases both methods will be formulated for a few interacting nuclei and electrons, and therefore will be suitable for study on existing Noisy Intermediate Scale Quantum (NISQ) computers.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 06, 2025
- Source ID
- FA95502410344
Entities
People
- Richard G James
Organizations
- Air Force Office of Scientific Research
- Regents of the University of Minnesota
- United States Air Force