175 citations · 176 across the 3 of their papers we have counts for
9 papers
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…
DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride
Gergely Barcza, Viktor Ivády, Tibor Szilvási +4
In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density…
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…