Density matrix renormalization group with efficient dynamical electron correlation through range separation
Journal Article
·
· Journal of Chemical Physics
- Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland)
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.
- OSTI ID:
- 22415963
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 22; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional
Journal Article
·
Thu Jan 23 00:00:00 EST 2014
· Physical Review B
·
OSTI ID:22415963
+1 more
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory
Journal Article
·
Tue Jun 07 00:00:00 EDT 2022
· Chemical Science
·
OSTI ID:22415963
+8 more
Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional
Journal Article
·
Mon Sep 18 00:00:00 EDT 2017
· Journal of Chemical Theory and Computation
·
OSTI ID:22415963