A Computational Framework for Large-scale Quantum Accuracy Materials Simulations
Abstract
In the proposed effort, we seek to synergistically combine the accuracy of the best many-body quantum methods with the efficiency of DFT calculations to develop a computational framework for conducting large-scale quantum-accuracy materials simulations. The computational framework we envision will tightly integrate available many-body quantum methods—CI, DMFT, GF and QMC that treat materials systems exhibiting varying degrees of electron-electron correlations—with DFT calculations in such a manner that this can enable quantifiable quantum-accuracy simulations on materials systems at unprecedented scales.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 07, 2023
- Source ID
- FA95502110302
Entities
People
- Vikram Gavini
Organizations
- Air Force Office of Scientific Research
- Board of Regents of the University of Michigan
- United States Air Force