Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Abstract
This feature article overviews recent work on active spaces, matrix product reference states, treatment of quasidegeneracy, hybrid theory, density-coherence functionals, machine-learned functionals, spin–orbit coupling, gradients, and dipole moments.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2022
- Source ID
- 10.1039/d2sc01022d
Entities
People
- Aleksandr O Lykhin
- Chen Zhou
- Daniel S. King
- Dayou Zhang
- Dihua Wu
- Donald Truhlar
- Jie J. Bao
- Laura Gagliardi
- Matthew R Hermes
- Riddhish Pandharkar
- Thais R. Scott
Organizations
- Air Force Office of Scientific Research
- Argonne National Laboratory
- National Science Foundation
- University of Chicago
- University of Minnesota