Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 118, Issue 1, Pages -Publisher
WILEY
DOI: 10.1002/qua.25425
Keywords
density functional theory; inverse problems; PDE-constrained optimization
Categories
Funding
- U.S. Department of Energy's National Nuclear Security Administration [DE-NA0003525]
- National Science Foundation CAREER program [CHE-1149968]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1149968] Funding Source: National Science Foundation
Ask authors/readers for more resources
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the numerical methods for solving each problem are substantially different. We examine both problems in this tutorial with a special emphasis on the algorithms and error analysis needed for solving the inverse problem. Two inversion methods based on partial differential equation constrained optimization and constrained variational ideas are introduced. We compare and contrast several different inversion methods applied to one-dimensional finite and periodic model systems.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available