4 citations · 4 across the 1 of their papers we have counts for
4 papers
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms
Pavlo Golub, Andrej Antalik, Libor Veis +1
The active-space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The…
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…