Publications by authors named "Libor Veis"

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Quantum Chemistry in the Age of Quantum Computing.
Yudong Cao, Jonathan Romero, Jonathan P Olson, Matthias Degroote, Peter D Johnson, Mária Kieferová, Ian D Kivlichan, Tim Menke, Borja Peropadre, Nicolas P D Sawaya

October 2019

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Perspective on Many-Body Methods for Molecular Polaritonic Systems.
Nicholas Bauman, Leonardo A Cunha, A Eugene DePrince, Johannes Flick, Jonathan J Foley, Libor Veis

J Chem Theory Comput· October 2025

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Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory.
Nam Vu, Kenny Ampoh, Mikuláš Matoušek, Libor Veis, Niranjan Govind

J Chem Theory Comput· September 2025

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Multireference Theory of Scanning Tunneling Spectroscopy Beyond One-Electron Molecular Orbitals: Can We Image Molecular Orbitals?
Manish Kumar, Diego Soler-Polo, Marco Lozano, Enzo Monino, Libor Veis

J Am Chem Soc· July 2025

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Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction.
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski, Pavlo Golub, Libor Veis

J Phys Chem Lett· June 2025

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Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians.
Nicholas Bauman, Libor Veis, Karol Kowalski, Jiri Brabec

J Chem Theory Comput· May 2025

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Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning.
Pavlo Golub, Chao Yang, Vojtěch Vlček, Libor Veis

J Phys Chem Lett· April 2025

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Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [FeS(SCH)], [FeS(SCys)], [FeS(S--tol)], and [FeS(S--xyl)] Complexes.
Demeter Tzeli, Pavlo Golub, Jiri Brabec, Mikuláš Matoušek, Katarzyna Pernal, Libor Veis

J Chem Theory Comput· December 2024

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Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.
Mikuláš Matoušek, Nam Vu, Niranjan Govind, Jonathan J Foley, Libor Veis

J Chem Theory Comput· November 2024

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Highly entangled polyradical nanographene with coexisting strong correlation and topological frustration.
Shaotang Song, Andrés Pinar Solé, Adam Matěj, Guangwu Li, Oleksandr Stetsovych, Libor Veis

Nat Chem· June 2024

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On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene.
Rafal Zuzak, Manish Kumar, Otilia Stoica, Diego Soler-Polo, Jiri Brabec, Libor Veis

Angew Chem Int Ed Engl· February 2024

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Variational Quantum Eigensolver Boosted by Adiabatic Connection.
Mikuláš Matoušek, Katarzyna Pernal, Fabijan Pavošević, Libor Veis

J Phys Chem A· January 2024

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Hilbert space multireference coupled cluster tailored by matrix product states.
Ondřej Demel, Jan Brandejs, Jakub Lang, Jiří Brabec, Libor Veis

J Chem Phys· December 2023

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Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.
Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Michał Hapka, Libor Veis

J Chem Theory Comput· November 2023

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Toward more accurate adiabatic connection approach for multireference wavefunctions.
Mikuláš Matoušek, Michał Hapka, Libor Veis, Katarzyna Pernal

J Chem Phys· February 2023

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Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding.
Pavel Beran, Katarzyna Pernal, Fabijan Pavošević, Libor Veis

J Phys Chem Lett· January 2023

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A further step towards the practical application of quantum computing in chemistry.
Libor Veis

Commun Chem· September 2022

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Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers.
Kalyan Biswas, Maxence Urbani, Ana Sánchez-Grande, Diego Soler-Polo, Koen Lauwaet, Libor Veis

J Am Chem Soc· July 2022

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Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals.
Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis

J Phys Chem Lett· May 2022

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The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes.
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young, Norm M Tubman, Mikuláš Matoušek, Libor Veis

J Chem Theory Comput· February 2022

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Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection.
Pavel Beran, Mikuláš Matoušek, Michał Hapka, Katarzyna Pernal, Libor Veis

J Chem Theory Comput· December 2021

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Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.
Pavlo Golub, Andrej Antalik, Libor Veis, Jiri Brabec

J Chem Theory Comput· October 2021

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On-Surface Strain-Driven Synthesis of Nonalternant Non-Benzenoid Aromatic Compounds Containing Four- to Eight-Membered Rings.
Benjamin Mallada, Bruno de la Torre, Jesús I Mendieta-Moreno, Dana Nachtigallová, Adam Matěj, Libor Veis

J Am Chem Soc· September 2021

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Massively parallel quantum chemical density matrix renormalization group method.
Jiri Brabec, Jan Brandejs, Karol Kowalski, Sotiris Xantheas, Örs Legeza, Libor Veis

J Comput Chem· March 2021

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DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride.
Gergely Barcza, Viktor Ivády, Tibor Szilvási, Márton Vörös, Libor Veis

J Chem Theory Comput· February 2021

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Solving Coupled Cluster Equations by the Newton Krylov Method.
Chao Yang, Jiri Brabec, Libor Veis, David B Williams-Young, Karol Kowalski

Front Chem· December 2020

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