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
Jan 21, 2022
Source ID
FA95502110302XX0

Entities

People

  • Vikram Gavini

Organizations

  • Air Force Office of Scientific Research
  • Board of Regents of the University of Michigan
  • United States Air Force

Tags

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Quantum Chemistry
  • Quantum Dot Semiconductor Device Photonics and Graphene Optoelectronic Materials and THz Physics.

Technology Areas

  • Microelectronics
  • Quantum Computing