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- 1.0580139 - ÚFCH JH 2024 RIV US eng J - Journal Article
Demel, Ondřej - Brandejs, Jan - Lang, Jakub - Brabec, Jiří - Veis, Libor - Legeza, Ö. - Pittner, Jiří
Hilbert space multireference coupled cluster tailored by matrix product states.
Journal of Chemical Physics. Roč. 159, č. 22 (2023), č. článku 224115. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA18-24563S; GA ČR(CZ) GA19-01897S
Research Infrastructure: e-INFRA CZ II - 90254; e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : HOMO and LUMO * Hilbert-space multi-reference coupled-cluster method * Coupled-cluster methods
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0348905File Download Size Commentary Version Access 0580139.pdf 3 5.9 MB open access Publisher’s postprint open-access - 2.0559766 - ÚFCH JH 2023 RIV GB eng J - Journal Article
Szalay, S. - Zimboras, Z. - Maté, M. - Barcza, Gergely - Schilling, Ch. - Legeza, Ö.
Fermionic systems for quantum information people.
Journal of Physics A-Mathematical and Theoretical. Roč. 54, č. 39 (2021), č. článku 393001. ISSN 1751-8113. E-ISSN 1751-8121
Institutional support: RVO:61388955
Keywords : fermionic second quantization * quantum information theory * fermionic correlation and entanglement * fermionic parity superselection * Jordan-Wigner representation of CAR algebra
OECD category: Physical chemistry
Impact factor: 2.331, year: 2021
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0332967Název souboru Staženo Velikost Komentář Verze Přístup 0559766.pdf 1 1.7 MB open access Vydavatelský postprint povolen - 3.0544964 - ÚFCH JH 2022 RIV US eng J - Journal Article
Krumnow, C. - Veis, Libor - Eisert, J. - Legeza, Ö.
Effective dimension reduction with mode transformations: Simulating two-dimensional fermionic condensed matter systems with matrix-product states.
Physical Review B. Roč. 104, č. 7 (2021), č. článku 075137. ISSN 2469-9950. E-ISSN 2469-9969
Institutional support: RVO:61388955
Keywords : renormalization-group * transformations * tensor network methods
OECD category: Physical chemistry
Impact factor: 3.908, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0321753File Download Size Commentary Version Access 0544964preprint.pdf 2 1.7 MB Author’s postprint require - 4.0539511 - ÚFCH JH 2022 RIV US eng J - Journal Article
Barcza, Gergely - Ivády, V. - Szilvási, T. - Vörös, M. - Veis, Libor - Gali, A. - Legeza, Ö.
DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride.
Journal of Chemical Theory and Computation. Roč. 17, č. 2 (2021), s. 1143-1154. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ18-18940Y
Institutional support: RVO:61388955
Keywords : DMRG * Kohn-Sham orbitals * bprpn nitride
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0317244File Download Size Commentary Version Access 0539511.pdf 1 1.5 MB Publisher’s postprint require 0539511preprint.pdf 0 1 MB Author´s preprint open-access - 5.0538022 - ÚFCH JH 2021 RIV GB eng J - Journal Article
Ivády, V. - Barcza, Gergely - Thiering, G. - Li, S. - Hamdi, H. - Chou, J.-P. - Legeza, Ö. - Gali, A.
Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride.
NPJ Computational. Roč. 6, č. 1 (2020), č. článku 41. E-ISSN 2057-3960
Institutional support: RVO:61388955
Keywords : quantum emitters * defect
OECD category: Physical chemistry
Impact factor: 12.241, year: 2020
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0315856File Download Size Commentary Version Access 0538022.pdf 2 1 MB open access Publisher’s postprint open-access - 6.0537008 - ÚFCH JH 2022 RIV US eng J - Journal Article
Brabec, Jiří - Brandejs, Jan - Kowalski, K. - Xantheas, S. - Legeza, Ö. - Veis, Libor
Massively parallel quantum chemical density matrix renormalization group method.
Journal of Computational Chemistry. Roč. 42, č. 8 (2021), s. 534-455. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GJ18-18940Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : dmrg * massive parallelization * mpi * quantum chemistry * strong correlation
OECD category: Physical chemistry
Impact factor: 3.672, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0314770File Download Size Commentary Version Access 0537008.pdf 4 2.1 MB Publisher’s postprint require 0537008preprint.pdf 1 2.2 MB Author´s preprint open-access - 7.0531416 - ÚFCH JH 2021 RIV GB eng J - Journal Article
Antalík, Andrej - Nachtigallová, Dana - Lo, Rabindranath - Matoušek, Mikuláš - Lang, Jakub - Legeza, Ö. - Pittner, Jiří - Hobza, Pavel - Veis, Libor
Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study.
Physical Chemistry Chemical Physics. Roč. 22, č. 30 (2020), s. 17033-17037. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388955 ; RVO:61388963
Keywords : Fe(II)-porphyrins * DFT
OECD category: Physical chemistry; Physical chemistry (UOCHB-X)
Impact factor: 3.676, year: 2020
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0310396File Download Size Commentary Version Access 0531416.pdf 0 1.7 MB Publisher’s postprint require 0531416preprint.pdf 0 1.7 MB Author´s preprint open-access - 8.0524283 - ÚFCH JH 2021 RIV US eng J - Journal Article
Lang, Jakub - Antalík, Andrej - Veis, Libor - Brandejs, Jan - Brabec, Jiří - Legeza, Ö. - Pittner, Jiří
Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T).
Journal of Chemical Theory and Computation. Roč. 16, č. 5 (2020), s. 3028-3040. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA18-24563S; GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA MŠMT(CZ) LTAUSA17033
Grant - others:Ga MŠk(CZ) LM2015070; AV ČR(CZ) MTA-19-04
Program: Bilaterální spolupráce
Institutional support: RVO:61388955
Keywords : Energy * Basis sets * Quantum mechanics * Chemical calculations
OECD category: Physical chemistry
Impact factor: 6.006, year: 2020
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0308654File Download Size Commentary Version Access 0524283.pdf 1 2.3 MB Publisher’s postprint require - 9.0524281 - ÚFCH JH 2021 RIV US eng J - Journal Article
Brandejs, Jan - Višňák, Jakub - Veis, Libor - Maté, M. - Legeza, Ö. - Pittner, Jiří
Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain.
Journal of Chemical Physics. Roč. 152, č. 17 (2020), č. článku 174107. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA18-24563S
Grant - others:Ga MŠk(CZ) LM2015070; GA MŠk(CZ) LM2015042; AV ČR(CZ) MTA-19-04
Program: Bilaterální spolupráce
Institutional support: RVO:61388955
Keywords : Dynamical correlation * Coupled-cluster methods * Dirac-Coulomb Hamiltonian
OECD category: Physical chemistry
Impact factor: 3.488, year: 2020
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0308652File Download Size Commentary Version Access 0524281.pdf 0 1.2 MB Publisher’s postprint open-access - 10.0517569 - ÚFCH JH 2020 RIV US eng J - Journal Article
Antalík, Andrej - Veis, Libor - Brabec, Jiří - Demel, Ondřej - Legeza, Ö. - Pittner, Jiří
Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen).
Journal of Chemical Physics. Roč. 151, č. 8 (2019), č. článku 084112. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA MŠMT(CZ) LTAUSA17033
Institutional support: RVO:61388955
Keywords : matrix renormalization-group * multireference perturbation-theory * correlated molecular calculations * consistent basis-sets * gaussian-basis sets * ab-initio * configuration-interaction * electronic states * equations * moments
OECD category: Physical chemistry
Impact factor: 2.991, year: 2019
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0302897File Download Size Commentary Version Access 0517569.pdf 1 2.1 MB Publisher’s postprint require