59 citations · 83 across the 4 of their papers we have counts for
4 papers · 1 filter
DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF molecules
Jakub Višňák, Jan Brandejs, Mihály Máté +3
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhib…
Compressing multireference character of wave functions via fermionic mode optimization
Mihály Máté, Klára Petrov, Szilárd Szalay +1
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 ha…
Towards DMRG-tailored coupled cluster method in the 4c-relativistic domain
Jan Brandejs, Jakub Višňák, Libor Veis +3
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently availab…
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
Fabian M. Faulstich, Mihály Máté, Andre Laestadius +8
In this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate chemical properties of the use…