Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error

Document Details

Document Type
Pub Defense Publication
Publication Date
Apr 07, 2021
Source ID
10.1021/acs.jpclett.1c00796

Entities

People

  • Akash Bajaj
  • Heather J. Kulik

Organizations

  • Division of Chemical, Bioengineering, Environmental, and Transport Systems
  • Massachusetts Institute of Technology
  • Office of Basic Energy Sciences
  • Office of Naval Research