Kinetic-energy-based error quantification in Kohn–Sham density functional theory
Abstract
We present a basis-independent metric to assess the quality of the electron density obtained from Kohn–Sham (KS) density functional theory (DFT).
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2019
- Source ID
- 10.1039/c9cp04595c
Entities
People
- Eugene Deprince
- Jessica Haney
- Mohammad Mostafanejad
Organizations
- Army Research Office
- Florida State University
- National Science Foundation
- United States Army
- Yusuf Hamied Department of Chemistry