Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians

Authors: Bauman, Nicholas, Veis, Libor, Kowalski, Karol, Brabec, Jiri

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2411.07325

The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives

Authors: Drwal, Daria, Matousek, Mikulas, Golub, Pavlo, Tucholska, Aleksandra, Hapka, Michał, Brabec, Jiri, Veis, Libor, Pernal, Katarzyna

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2307.09075

Highly-Entangled Polyradical Nanographene with Coexisting Strong Correlation and Topological Frustration

Authors: 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

Subject Terms: Condensed Matter - Materials Science, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2304.01641

Hilbert space multireference coupled clusters tailored by matrix product states

Authors: Demel, Ondrej, Brandejs, Jan, Lang, Jakub, Brabec, Jiri, Veis, Libor, Legeza, Ors, Pittner, Jiri

Source: J. Chem. Phys. 159, 224115 (2023)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2304.01625

Globally aromatic odd-electron π-magnetic macrocycle

Authors: Villalobos, Federico ^{1, 7, 8}, Berger, Jan ^{2, 3, 8}, Matěj, Adam ^{2, 4, 8}, Nieman, Reed ⁵, Sánchez-Grande, Ana ², Soler, Diego ², Solé, Andrés Pinar ², Lischka, Hans ⁵, Matoušek, Mikuláš ⁶, Brabec, Jiri ⁶, Veis, Libor ⁶, Millan, Alba ¹, Sánchez-Sánchez, Carlos ⁷, Campaña, Araceli G. ¹, Cuerva, Juan M. ^{1, ∗}, Jelínek, Pavel ^{2, 3, 9, ∗∗}

Source: In Chem 13 February 2025 11(2)

TAMM: Tensor Algebra for Many-body Methods

Authors: Mutlu, Erdal, Panyala, Ajay, Gawande, Nitin, Bagusetty, Abhishek, Kim, Jinsung, Kowalski, Karol, Bauman, Nicholas, Peng, Bo, Brabec, Jiri, Krishnamoorthy, Sriram

Source: J. Chem. Phys. 14 July 2023; 159 (2): 024801

Subject Terms: Computer Science - Distributed, Parallel, and Cluster Computing, Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2201.01257

The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes

Authors: Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M., Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S., de Jong, Wibe A.

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons

Access URL: http://arxiv.org/abs/2105.01754

SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information

Authors: Golub, Pavlo, Beran, Pavel, Antalik, Andrej, Brabec, Jiri

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2101.06090

Automatic selection of active spaces for strongly correlated systems using machine learning algorithms

Authors: Golub, Pavlo, Antalik, Andrej, Veis, Libor, Brabec, Jiri

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2011.14715

A precise altitude difference measurement system for terrain mapping: And application in a ducted-fan powered airplane

Authors: Paces, Pavel, Theiner, Robert, Brabec, Jiri

Source: 2017 IEEE/AIAA 36th Digital Avionics Systems Conference (DASC) Digital Avionics Systems Conference (DASC), 2017 IEEE/AIAA 36th. :1-6 Sep, 2017

Relation: 2017 IEEE/AIAA 36th Digital Avionics Systems Conference (DASC)

Massively parallel quantum chemical density matrix renormalization group method

Authors: Brabec, Jiří, Brandejs, Jan, Kowalski, Karol, Xantheas, Sotiris, Legeza, Örs, Veis, Libor

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Quantum Physics

Access URL: http://arxiv.org/abs/2001.04890

Near-linear Scaling in DMRG-based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)

Authors: Lang, Jakub, Antalík, Andrej, Veis, Libor, Brandejs, Jan, Brabec, Jiří, Legeza, Örs, Pittner, Jiří

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1907.13466

Towards the Efficient Local Tailored Coupled Cluster Approximation and the Peculiar Case of Oxo-Mn(Salen)

Authors: Antalík, Andrej, Veis, Libor, Brabec, Jiří, Legeza, Örs, Pittner, Jiří

Source: J. Chem. Phys. 151, 084112 (2019)

Subject Terms: Physics - Chemical Physics, Quantum Physics

Access URL: http://arxiv.org/abs/1905.06833

Mutual information prediction for strongly correlated systems

Authors: Golub, Pavlo, Antalik, Andrej, Beran, Pavel, Brabec, Jiri

Source: In Chemical Physics Letters 16 February 2023 813

Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer

Authors: Faulstich, Fabian M., Máté, Mihály, Laestadius, Andre, Csirik, Mihály András, Veis, Libor, Antalik, Andrej, Brabec, Jiří, Schneider, Reinhold, Pittner, Jiří, Kvaal, Simen, Legeza, Örs

Subject Terms: Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Atomic Physics, Physics - Computational Physics, Quantum Physics

Access URL: http://arxiv.org/abs/1809.07732

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron—Sulfur Cubanes

Authors: Mejuto-Zaera, Carlos, Tzeli, Demeter, Williams-Young, David, Tubman, Norm M., Matoušek, Mikuláš, Brabec, Jiri, Veis, Libor, Xantheas, Sotiris S., de Jong, Wibe A.

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(2):687-702

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632740220&indx=1&recIds=ETOCRN632740220

Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers

Authors: Biswas, Kalyan, Urbani, Maxence, Sánchez-Grande, Ana, Soler-Polo, Diego, Lauwaet, Koen, Matěj, Adam, Mutombo, Pingo, Veis, Libor, Brabec, Jiri, Pernal, Katarzyna

Source: Journal of the American Chemical Society. 144(28):12725-12731

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN629835013&indx=1&recIds=ETOCRN629835013

Coupled cluster method with single and double excitations tailored by matrix product state wave functions

Authors: Veis, Libor, Antalík, Andrej, Brabec, Jiří, Neese, Frank, Legeza, Örs, Pittner, Jiří

Source: J. Phys. Chem. Lett., 2016, 7 (20), pp 4072-4078

Subject Terms: Physics - Chemical Physics, Quantum Physics

Access URL: http://arxiv.org/abs/1606.06002

TAMM: Tensor algebra for many-body methods.

Authors: Mutlu, Erdal, Panyala, Ajay, Gawande, Nitin, Bagusetty, Abhishek, Glabe, Jeffrey, Kim, Jinsung, Kowalski, Karol, Bauman, Nicholas P., Peng, Bo, Pathak, Himadri, Brabec, Jiri, Krishnamoorthy, Sriram

Source: Journal of Chemical Physics; 7/14/2023, Vol. 159 Issue 2, p1-19, 19p

Subject Terms: TENSOR algebra, UNIVERSAL algebra, GRAPHICS processing units, COMPUTING platforms, MODULAR construction, HETEROGENEOUS computing

Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems

Authors: Golub, Pavlo, Antalik, Andrej, Veis, Libor, Brabec, Jiri

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(10):6053-6072

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632732010&indx=1&recIds=ETOCRN632732010