Compressing multireference character of wave functions via fermionic mode optimization

Journal Article
Journal of Mathematical Chemistry, vol. 61, iss. 2, pp. 362-375, 2022
Mihály Máté, Klára Petrov, Szilárd Szalay, Örs Legeza
AbstractIn this work, we present a brief overview of the fermionic mode optimization within the framework of tensor network state methods (Krumnow et al. in Phys Rev Lett 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.