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pro vyhledávání: '"Brabec, Jirí"'
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic interaction
Externí odkaz:
http://arxiv.org/abs/2411.07325
Autor:
Drwal, Daria, Matousek, Mikulas, Golub, Pavlo, Tucholska, Aleksandra, Hapka, Michał, Brabec, Jiri, Veis, Libor, Pernal, Katarzyna
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1 states. W
Externí odkaz:
http://arxiv.org/abs/2307.09075
Autor:
Song, Shaotang, Solé, Andrés Pinar, Matěj, Adam, Li, Guangwu, Stetsovych, Oleksandr, Soler, Diego, Yang, Huimin, Telychko, Mykola, Li, Jing, Kumar, Manish, Brabec, Jiri, Veis, Libor, Wu, Jishan, Jelinek, Pavel, Lu, Jiong
Open-shell benzenoid polycyclic aromatic hydrocarbons, known as magnetic nanographenes, exhibit unconventional p-magnetism arising from topological frustration or strong electronic-electron (e-e) interaction. Imprinting multiple strongly entangled sp
Externí odkaz:
http://arxiv.org/abs/2304.01641
Autor:
Demel, Ondrej, Brandejs, Jan, Lang, Jakub, Brabec, Jiri, Veis, Libor, Legeza, Ors, Pittner, Jiri
The DMRG method, despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group we focused on the tailored-CC (TCC) approach. This met
Externí odkaz:
http://arxiv.org/abs/2304.01625
Autor:
Mutlu, Erdal, Panyala, Ajay, Gawande, Nitin, Bagusetty, Abhishek, Kim, Jinsung, Kowalski, Karol, Bauman, Nicholas, Peng, Bo, Brabec, Jiri, Krishnamoorthy, Sriram
Publikováno v:
J. Chem. Phys. 14 July 2023; 159 (2): 024801
Tensor contraction operations in computational chemistry consume significant fractions of computing time on large-scale computing platforms. The widespread use of tensor contractions between large multi-dimensional tensors in describing electronic st
Externí odkaz:
http://arxiv.org/abs/2201.01257
Autor:
Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M., Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S., de Jong, Wibe A.
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex el
Externí odkaz:
http://arxiv.org/abs/2105.01754
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
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We present, to the best of our knowlegde, the first attempt to exploit the supercomputer platform for quantum chemical density matrix renormalization group (QC-DMRG) calculations. We have developed the parallel scheme based on the in-house MPI global
Externí odkaz:
http://arxiv.org/abs/2001.04890