175 citations · 334 across the 8 of their papers we have counts for
7 papers · 1 filter
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…
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Aleksandra Leszczyk, Mihály Máté, Örs Legeza +1
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performa…
Orbital entanglement and correlation from pCCD-tailored Coupled Cluster wave functions
Artur Nowak, Ors Legeza, Katharina Boguslawski
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that bro…
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…
Near-linear Scaling in DMRG-based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
Jakub Lang, Andrej Antalík, Libor Veis +4
We present a new implementation of DMRG-based tailored coupled clusters method (TCCSD), which employs the domain-based local pair natural orbital approach (DLPNO-TCCSD). Compared t…
Towards the Efficient Local Tailored Coupled Cluster Approximation and the Peculiar Case of Oxo-Mn(Salen)
Andrej Antalík, Libor Veis, Jiří Brabec +2
We introduce a new implementation of the coupled cluster method tailored by matrix product states wave functions (DMRG-TCCSD), which employs the local pair natural orbital approach…
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…