105 citations · 220 across the 7 of their papers we have counts for
7 papers
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…
SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information
Pavlo Golub, Pavel Beran, Andrej Antalik +1
We introduce a new version of the database SC1MC (SC1MC-2022), obtained by extension of the recent SC1MC-2020, which includes artificial mono transition metal complexes. The databa…
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…
Coupled cluster method with single and double excitations tailored by matrix product state wave functions
Libor Veis, Andrej Antalík, Jiří Brabec +3
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strong…