Compressing multireference character of wave functions via fermionic mode optimization
Chemical Physics
2022-04-29 v1 Strongly Correlated Electrons
Abstract
In this work, we present a brief overview of the fermionic mode optimization within the framework of tensor network state methods [PRL 117,210402(2016)], and demonstrate that it has the potential to compress the multireference character of the wave functions after finding optimal molecular orbitals (modes), based on entanglement minimization. Numerical simulations have been performed for the nitrogen dimer in the cc-pVDZ basis for the equilibrium and for stretched geometries.
Cite
@article{arxiv.2204.13531,
title = {Compressing multireference character of wave functions via fermionic mode optimization},
author = {Mihály Máté and Klára Petrov and Szilárd Szalay and Örs Legeza},
journal= {arXiv preprint arXiv:2204.13531},
year = {2022}
}
Comments
13 pages and 8 figures