Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Antalik, Andrej"'
Autor:
Antalík, Andrej
The central problem in the modern electronic structure theory is the calculation of cor- relation energy, possibly by an approach that would account for both static and dynamic correlation in an efficient, balanced and accurate way. In this thesis, I
Externí odkaz:
http://www.nusl.cz/ntk/nusl-438618
Autor:
Antalík, Andrej
Density matrix renormalization group is a powerful numerical approach originating in solid state physics. Since its introduction to quantum chemis- try it has been successfully applied to many challenging problems and proved especially efficient for
Externí odkaz:
http://www.nusl.cz/ntk/nusl-350895
Autor:
Antalík, Andrej, Levy, Andrea, Kvedaravičiūtė, Sonata, Johnson, Sophia K., Carrasco-Busturia, David, Raghavan, Bharath, Mouvet, François, Acocella, Angela, Das, Sambit, Gavini, Vikram, Mandelli, Davide, Ippoliti, Emiliano, Meloni, Simone, Carloni, Paolo, Rothlisberger, Ursula, Olsen, Jógvan Magnus Haugaard
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable ap
Externí odkaz:
http://arxiv.org/abs/2403.19035
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 database involves reference data used as inputs for training of machine lear
Externí odkaz:
http://arxiv.org/abs/2101.06090
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 proper choice of the active space is crucial, but a non-trivial task.
Externí odkaz:
http://arxiv.org/abs/2011.14715
Autor:
Antalík, Andrej, Nachtigallová, Dana, Lo, Rabindranath, Matoušek, Mikuláš, Lang, Jakub, Legeza, Örs, Pittner, Jiří, Hobza, Pavel, Veis, Libor
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small energetic separation also makes it challenging to establish the correc
Externí odkaz:
http://arxiv.org/abs/2001.04903
Autor:
Lang, Jakub, Antalík, Andrej, Veis, Libor, Brandejs, Jan, Brabec, Jiří, Legeza, Örs, Pittner, Jiří
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 to the previous LPNO version of the method, the new implementation is m
Externí odkaz:
http://arxiv.org/abs/1907.13466
Publikováno v:
J. Chem. Phys. 151, 084112 (2019)
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 (LPNO). By exploiting locality in the coupled cluster stage of the ca
Externí odkaz:
http://arxiv.org/abs/1905.06833
Publikováno v:
In Chemical Physics Letters 16 February 2023 813
Autor:
Faulstich, Fabian M., Máté, Mihály, Laestadius, Andre, Csirik, Mihály András, Veis, Libor, Antalik, Andrej, Brabec, Jiří, Schneider, Reinhold, Pittner, Jiří, Kvaal, Simen, Legeza, Örs
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 used method, such as energy size extensivity and the equivalence of linke
Externí odkaz:
http://arxiv.org/abs/1809.07732