LV
Libor Veis
physics.chem-phcond-mat.str-elquant-phcond-mat.mtrl-sciphysics.comp-phdensity functional calculationsironmagnetismMössbauer spectroscopyscanning probe microscopy
On Valency
published · living versionsW_kb7yr3up·v1 · currentpublished
Mitigating Errors in Variational Quantum Eigensolver Calculations through Extended Random Phase Approximation
with Michael Wagner, Pavel Begy, Jiří Brabec, Alexandra Tucholská +2
1 version
W_d4456jd3·v1published
Preprints & journals
69 papers in the corpus · 2007–2026Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine Learning2609.12616v1 · Pavlo Golub, Libor Veis2026 · 0 citationsarXivon Valency
GW and Bethe-Salpeter Theory for Molecular Polaritons, Quasiparticles, and Excitons2609.00594v2 · Soohaeng Yoo Willow, Gi Beom Sim, Tae Hyeon Park et al.2026 · 0 citationsarXiv
Stochastic Cluster Expansion for Spin-Flip Excitations.42446100 · Canestraight, Annabelle, Miller, Russell, Veis, Libor et al.2026 · 0 citationsThe journal of physical chemistry letters. 2026;17(29):8246-8253
Why projection-based WF-in-DFT cannot be exact, even with the exact exchange-correlation functional. Formal and practical sources of errors.42262042 · Monino, Enzo, Drwal, Daria, Hapka, Michał et al.2026 · 2 citationsThe Journal of chemical physics. 2026;164(22)
Strong Light–Matter Coupling as a Photonic Substituent: Correlation-Enhanced Control of Regioselectivity in Nitrobenzene10.26434/chemrxiv.15003350/v3 · Ruby Manderna, Mikuláš Matoušek, Joseph P. Heindel et al.2026 · 0 citationsChemRxiv
Stochastic Cluster Expansion for Excited State Energies2605.01064v1 · Annabelle Canestraight, Russell Miller, Libor Veis et al.2026 · 0 citationsarXiv
A Stochastic Cluster Expansion for Electronic Correlation in Large Systems.41989221 · Canestraight, Annabelle, Dominic, Anthony J, Montoya-Castillo, Andrés et al.2026 · 1 citationThe journal of physical chemistry letters. 2026;17(17):4967-4973
Strongly entangled Quantum Spin Rings driven by Hückel rule2603.17854v1 · Manish Kumar, Deng-Yuan Li, Zhangyu Yuan et al.2026 · 0 citationsarXiv
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional2603.05303v1 · Enzo Monino, Daria Drwal, MichałHapka et al.2026 · 0 citationsarXiv
Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation.41661754 · Monino, Enzo, Drwal, Daria, Beran, Pavel et al.2026 · 3 citationsJournal of chemical theory and computation. 2026;22(4):1780-1792
Multispin Entangled Polyradical Roaming Reactions from Spin-Symmetry Breakings and Aromatic Ring Fission in Nitroaromatic Energetic Molecules.41755822 · Liu, Rui, Yang, Xinrui, Liu, Baiqiang et al.2026 · 1 citationJACS Au. 2026;6(2):1359-1369
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation2511.13346v1 · Enzo Monino, Daria Drwal, Pavel Beran et al.2025 · 0 citationsarXiv
Perspective on Many-Body Methods for Molecular Polaritonic Systems.41105480 · Bauman, Nicholas, Cunha, Leonardo A, DePrince, A Eugene et al.2026 · 8 citationsJournal of chemical theory and computation. 2025;21(20):10035-10067
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry2510.01205v1 · Nicholas Bauman, Ajay Panyala, Libor Veis et al.2025 · 0 citationsarXiv
Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory.40884507 · Vu, Nam, Ampoh, Kenny, Matoušek, Mikuláš et al.2025 · 9 citationsJournal of chemical theory and computation. 2025;21(18):8812-8822
Multireference Theory of Scanning Tunneling Spectroscopy Beyond One-Electron Molecular Orbitals: Can We Image Molecular Orbitals?40600652 · Kumar, Manish, Soler-Polo, Diego, Lozano, Marco et al.2025 · 14 citationsJournal of the American Chemical Society. 2025;147(28):24993-25003
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction.40527287 · Hapka, Michał, Tucholska, Aleksandra, Modrzejewski, Marcin et al.2025 · 1 citationThe journal of physical chemistry letters. 2025;16(25):6489-6499
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians.40293355 · Bauman, Nicholas, Veis, Libor, Kowalski, Karol et al.2025 · 1 citationJournal of chemical theory and computation. 2025;21(9):4319-4327
Theory of scanning tunneling spectroscopy beyond one-electron molecular orbitals: can we image molecular orbitals?2504.05896v1 · Manish Kumar, Diego Soler, Marco Lozano et al.2025 · 0 citationsarXiv
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning.40126916 · Golub, Pavlo, Yang, Chao, Vlček, Vojtěch et al.2025 · 1 citationThe journal of physical chemistry letters. 2025;16(13):3295-3301
Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- Complexes.39561296 · Tzeli, Demeter, Golub, Pavlo, Brabec, Jiri et al.2024 · 14 citationsJournal of chemical theory and computation. 2024;20(23):10406-10423
Polaritonic Chemistry Using the Density Matrix Renormalization Group Method.39441199 · Matoušek, Mikuláš, Vu, Nam, Govind, Niranjan et al.2024 · 21 citationsJournal of chemical theory and computation. 2024;20(21):9424-9434
Highly entangled polyradical nanographene with coexisting strong correlation and topological frustration.38374456 · Song, Shaotang, Pinar Solé, Andrés, Matěj, Adam et al.2026 · 88 citationsNature chemistry. 2024;16(6):938-944
On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene.38192200 · Zuzak, Rafal, Kumar, Manish, Stoica, Otilia et al.2024 · 40 citationsAngewandte Chemie (International ed. in English). 2024;63(9):e202317091
Variational Quantum Eigensolver Boosted by Adiabatic Connection.38214999 · Matoušek, Mikuláš, Pernal, Katarzyna, Pavošević, Fabijan et al.2024 · 8 citationsThe journal of physical chemistry. A. 2024;128(3):687-698
Hilbert space multireference coupled cluster tailored by matrix product states.38095205 · Demel, Ondřej, Brandejs, Jan, Lang, Jakub et al.2023 · 8 citationsThe Journal of chemical physics. 2023;159(22)
Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.37864544 · Drwal, Daria, Matousek, Mikulas, Golub, Pavlo et al.2023 · 49 citationsJournal of chemical theory and computation. 2023;19(21):7606-7616
The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives2307.09075v1 · Daria Drwal, Mikulas Matousek, Pavlo Golub et al.2023 · 1 citationarXiv
Toward more accurate adiabatic connection approach for multireference wavefunctions.36754817 · Matoušek, Mikuláš, Hapka, Michał, Veis, Libor et al.2023 · 13 citationsThe Journal of chemical physics. 2023;158(5):054105
Projection-Based Density Matrix Renormalization Group in Density Functional Theory Embedding.36648273 · Beran, Pavel, Pernal, Katarzyna, Pavošević, Fabijan et al.2023 · 8 citationsThe journal of physical chemistry letters. 2023;14(3):716-722
A further step towards the practical application of quantum computing in chemistry.36697898 · Veis, Libor2024 · 3 citationsCommunications chemistry. 2022;5(1):108
Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers.35817408 · Biswas, Kalyan, Urbani, Maxence, Sánchez-Grande, Ana et al.2022 · 39 citationsJournal of the American Chemical Society. 2022;144(28):12725-12731
Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet-Triplet Gaps of Biradicals.35580342 · Drwal, Daria, Beran, Pavel, Hapka, Michał et al.2022 · 23 citationsThe journal of physical chemistry letters. 2022;13(20):4570-4578
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection.34762423 · Beran, Pavel, Matoušek, Mikuláš, Hapka, Michał et al.2021 · 51 citationsJournal of chemical theory and computation. 2021;17(12):7575-7585
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.34570505 · Golub, Pavlo, Antalik, Andrej, Veis, Libor et al.2021 · 37 citationsJournal of chemical theory and computation. 2021;17(10):6053-6072
On-Surface Strain-Driven Synthesis of Nonalternant Non-Benzenoid Aromatic Compounds Containing Four- to Eight-Membered Rings.34379396 · Mallada, Benjamin, de la Torre, Bruno, Mendieta-Moreno, Jesús I et al.2021 · 62 citationsJournal of the American Chemical Society. 2021;143(36):14694-14702
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes2105.01754v2 · Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young et al.2021 · 23 citationsarXiv
DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride.33435672 · Barcza, Gergely, Ivády, Viktor, Szilvási, Tibor et al.2021 · 31 citationsJournal of chemical theory and computation. 2021;17(2):1143-1154
Massively parallel quantum chemical density matrix renormalization group method.33377527 · Brabec, Jiri, Brandejs, Jan, Kowalski, Karol et al.2021 · 84 citationsJournal of computational chemistry. 2021;42(8):534-544
Unravelling the Open-Shell Character of Peripentacene on Au(111).33352044 · Sánchez-Grande, Ana, Urgel, José I, Veis, Libor et al.2021 · 51 citationsThe journal of physical chemistry letters. 2021;12(1):330-336
On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring.33305570 · Su, Jie, Fan, Wei, Mutombo, Pingo et al.2021 · 103 citationsNano letters. 2021;21(1):861-867
Solving Coupled Cluster Equations by the Newton Krylov Method.33363108 · Yang, Chao, Brabec, Jiri, Veis, Libor et al.2020 · 12 citationsFrontiers in chemistry. 2020;8:590184
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms2011.14715v1 · Pavlo Golub, Andrej Antalik, Libor Veis et al.2020 · 3 citationsarXiv
Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz2011.01985v1 · Nicholas P. Bauman, Jaroslav Chl'adek, Libor Veis et al.2020 · 37 citationsarXiv
On-Surface Hydrogenation of Buckybowls: From Curved Aromatic Molecules to Planar Non-Kekulé Aromatic Hydrocarbons.32687321 · Wäckerlin, Christian, Gallardo, Aurelio, Mairena, Anaïs et al.2022 · 21 citationsACS nano. 2020;14(12):16735-16742
Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T).32275424 · Lang, Jakub, Antalík, Andrej, Veis, Libor et al.2020 · 18 citationsJournal of chemical theory and computation. 2020;16(5):3028-3040
Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.32011064 · Nachtigallová, Dana, Antalík, Andrej, Lo, Rabindranath et al.2020 · 0 citationsChemistry (Weinheim an der Bergstrasse, Germany). 2020;26(7):1691
Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen).31470730 · Antalík, Andrej, Veis, Libor, Brabec, Jiří et al.2019 · 18 citationsThe Journal of chemical physics. 2019;151(8):084112
Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical.31356083 · Pastorczak, Ewa, Hapka, Michał, Veis, Libor et al.2019 · 28 citationsThe journal of physical chemistry letters. 2019;10(16):4668-4674
Effective dimension reduction with mode transformations: Simulating two-dimensional fermionic condensed matter systems1906.00205v3 · C. Krumnow, L. Veis, J. Eisert et al.2019 · 12 citationsPhys. Rev. B 104, 075137 (2021)
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