T3NS: Three-Legged Tree Tensor Network States
Gunst, Klaas, Verstraete, Frank, Wouters, Sebastian, Legeza, Örs, Van Neck, Dimitri
Published in Journal of chemical theory and computation (10.04.2018)
Published in Journal of chemical theory and computation (10.04.2018)
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Journal Article
Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride
Ivády, Viktor, Barcza, Gergely, Thiering, Gergő, Li, Song, Hamdi, Hanen, Chou, Jyh-Pin, Legeza, Örs, Gali, Adam
Published in npj computational materials (24.04.2020)
Published in npj computational materials (24.04.2020)
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Journal Article
Massively parallel quantum chemical density matrix renormalization group method
Brabec, Jiri, Brandejs, Jan, Kowalski, Karol, Xantheas, Sotiris, Legeza, Örs, Veis, Libor
Published in Journal of computational chemistry (30.03.2021)
Published in Journal of computational chemistry (30.03.2021)
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Journal Article
The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies
Veis, Libor, Antalík, Andrej, Legeza, Örs, Alavi, Ali, Pittner, Jiří
Published in Journal of chemical theory and computation (08.05.2018)
Published in Journal of chemical theory and computation (08.05.2018)
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Journal Article
Parallel Implementation of the Density Matrix Renormalization Group Method Achieving a Quarter petaFLOPS Performance on a Single DGX-H100 GPU Node
Menczer, Andor, van Damme, Maarten, Rask, Alan, Huntington, Lee, Hammond, Jeff, Xantheas, Sotiris S., Ganahl, Martin, Legeza, Örs
Published in Journal of chemical theory and computation (08.10.2024)
Published in Journal of chemical theory and computation (08.10.2024)
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Journal Article
DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules
Višňák, Jakub, Brandejs, Jan, Máté, Mihály, Visscher, Lucas, Legeza, Örs, Pittner, Jiří
Published in Journal of chemical theory and computation (22.10.2024)
Published in Journal of chemical theory and computation (22.10.2024)
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Journal Article
The correlation theory of the chemical bond
Szalay, Szilárd, Barcza, Gergely, Szilvási, Tibor, Veis, Libor, Legeza, Örs
Published in Scientific reports (22.05.2017)
Published in Scientific reports (22.05.2017)
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Journal Article
Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer
Faulstich, Fabian M, Máté, Mihály, Laestadius, Andre, Csirik, Mihály András, Veis, Libor, Antalik, Andrej, Brabec, Jiří, Schneider, Reinhold, Pittner, Jiří, Kvaal, Simen, Legeza, Örs
Published in Journal of chemical theory and computation (09.04.2019)
Published in Journal of chemical theory and computation (09.04.2019)
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Journal Article
Accurate ab Initio Spin Densities
Boguslawski, Katharina, Marti, Konrad H, Legeza, Örs, Reiher, Markus
Published in Journal of chemical theory and computation (12.06.2012)
Published in Journal of chemical theory and computation (12.06.2012)
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Journal Article
Fermionic systems for quantum information people
Szalay, Szilárd, Zimborás, Zoltán, Máté, Mihály, Barcza, Gergely, Schilling, Christian, Legeza, Örs
Published in Journal of physics. A, Mathematical and theoretical (01.10.2021)
Published in Journal of physics. A, Mathematical and theoretical (01.10.2021)
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Journal Article
Ground state of the Fe()-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study
Antalík, Andrej, Nachtigallová, Dana, Lo, Rabindranath, Matoušek, Mikuláš, Lang, Jakub, Legeza, Örs, Pittner, Ji í, Hobza, Pavel, Veis, Libor
Published in Physical chemistry chemical physics : PCCP (05.08.2020)
Published in Physical chemistry chemical physics : PCCP (05.08.2020)
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Journal Article
Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T)
Lang, Jakub, Antalík, Andrej, Veis, Libor, Brandejs, Jan, Brabec, Jiří, Legeza, Örs, Pittner, Jiří
Published in Journal of chemical theory and computation (12.05.2020)
Published in Journal of chemical theory and computation (12.05.2020)
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Journal Article
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment
Nachtigallová, Dana, Antalík, Andrej, Lo, Rabindranath, Sedlák, Robert, Manna, Debashree, Tuček, Jiří, Ugolotti, Juri, Veis, Libor, Legeza, Örs, Pittner, Jiří, Zbořil, Radek, Hobza, Pavel
Published in Chemistry : a European journal (12.09.2018)
Published in Chemistry : a European journal (12.09.2018)
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Journal Article
Hilbert space multireference coupled cluster tailored by matrix product states
Demel, Ondřej, Brandejs, Jan, Lang, Jakub, Brabec, Jiří, Veis, Libor, Legeza, Örs, Pittner, Jiří
Published in The Journal of chemical physics (14.12.2023)
Published in The Journal of chemical physics (14.12.2023)
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Journal Article
A quantum informational approach for dissecting chemical reactions
Duperrouzel, Corinne, Tecmer, Paweł, Boguslawski, Katharina, Barcza, Gergely, Legeza, Örs, Ayers, Paul W.
Published in Chemical physics letters (04.02.2015)
Published in Chemical physics letters (04.02.2015)
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Journal Article
Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride
Benedek, Zsolt, Babar, Rohit, Ganyecz, Ádám, Szilvási, Tibor, Legeza, Örs, Barcza, Gergely, Ivády, Viktor
Published in npj computational materials (11.10.2023)
Published in npj computational materials (11.10.2023)
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Journal Article