Search results

  1. 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/11104/0348905
    FileDownloadSizeCommentaryVersionAccess
    0580139.pdf35.9 MBopen accessPublisher’s postprintopen-access
     
     
  2. 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/11104/0332967
    Název souboruStaženoVelikostKomentářVerzePřístup
    0559766.pdf11.7 MBopen accessVydavatelský postprintpovolen
     
     
  3. 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/11104/0321753
    FileDownloadSizeCommentaryVersionAccess
    0544964preprint.pdf21.7 MBAuthor’s postprintrequire
     
     
  4. 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/11104/0317244
    FileDownloadSizeCommentaryVersionAccess
    0539511.pdf11.5 MBPublisher’s postprintrequire
    0539511preprint.pdf01 MBAuthor´s preprintopen-access
     
     
  5. 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/11104/0315856
    FileDownloadSizeCommentaryVersionAccess
    0538022.pdf21 MBopen accessPublisher’s postprintopen-access
     
     
  6. 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/11104/0314770
    FileDownloadSizeCommentaryVersionAccess
    0537008.pdf42.1 MBPublisher’s postprintrequire
    0537008preprint.pdf12.2 MBAuthor´s preprintopen-access
     
     
  7. 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/11104/0310396
    FileDownloadSizeCommentaryVersionAccess
    0531416.pdf01.7 MBPublisher’s postprintrequire
    0531416preprint.pdf01.7 MBAuthor´s preprintopen-access
     
     
  8. 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/11104/0308654
    FileDownloadSizeCommentaryVersionAccess
    0524283.pdf12.3 MBPublisher’s postprintrequire
     
     
  9. 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/11104/0308652
    FileDownloadSizeCommentaryVersionAccess
    0524281.pdf01.2 MBPublisher’s postprintopen-access
     
     
  10. 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/11104/0302897
    FileDownloadSizeCommentaryVersionAccess
    0517569.pdf12.1 MBPublisher’s postprintrequire
     
     

  This site uses cookies to make them easier to browse. Learn more about how we use cookies.