Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Loïc Halbert"'
Autor:
Loïc Halbert, Michal Repisky, Hans Jørgen Aa. Jensen, Lucas Visscher, Anastasios Papadopoulos, Dmitry I. Lyakh, André Severo Pereira Gomes, Johann V. Pototschnig
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩
Journal of Chemical Theory and Computation, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩
Pototschnig, J V, Papadopoulos, A, Lyakh, D I, Repisky, M, Halbert, L, Severo Pereira Gomes, A, Jensen, H J A & Visscher, L 2021, ' Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures ', Journal of chemical theory and computation, vol. 17, no. 9, pp. 5509-5529 . https://doi.org/10.1021/acs.jctc.1c00260
Journal of chemical theory and computation, 17(9), 5509-5529. American Chemical Society
Pototschnig, J V, Papadopoulos, A, Lyakh, D I, Repisky, M, Halbert, L, Severo Pereira Gomes, A, Jensen, H J A & Visscher, L 2021, ' Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures ', Journal of Chemical theory and Computation, vol. 17, no. 9, pp. 5509-5529 . https://doi.org/10.1021/acs.jctc.1c00260
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩
Journal of Chemical Theory and Computation, 2021, 17, pp.5509--5529. ⟨10.1021/acs.jctc.1c00260⟩
Pototschnig, J V, Papadopoulos, A, Lyakh, D I, Repisky, M, Halbert, L, Severo Pereira Gomes, A, Jensen, H J A & Visscher, L 2021, ' Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures ', Journal of chemical theory and computation, vol. 17, no. 9, pp. 5509-5529 . https://doi.org/10.1021/acs.jctc.1c00260
Journal of chemical theory and computation, 17(9), 5509-5529. American Chemical Society
Pototschnig, J V, Papadopoulos, A, Lyakh, D I, Repisky, M, Halbert, L, Severo Pereira Gomes, A, Jensen, H J A & Visscher, L 2021, ' Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures ', Journal of Chemical theory and Computation, vol. 17, no. 9, pp. 5509-5529 . https://doi.org/10.1021/acs.jctc.1c00260
International audience; In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient paralle
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a9193ae121161b8340919d7aaab2a82
https://hal.archives-ouvertes.fr/hal-03170615
https://hal.archives-ouvertes.fr/hal-03170615
Publikováno v:
Halbert, L, Vidal, M L, Shee, A, Coriani, S & Severo Pereira Gomes, A 2021, ' Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian ', Journal of Chemical Theory and Computation, vol. 7, no. 6, pp. 3583-3598 . https://doi.org/10.1021/acs.jctc.0c01203
We report an implementation of the core-valence separation approach to the four-component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD) for the calculation of relativistic core-ioniza
Publikováno v:
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry, 2020, 120 (21), ⟨10.1002/qua.26496⟩
International Journal of Quantum Chemistry, Wiley, 2020, 120 (21), ⟨10.1002/qua.26496⟩
International Journal of Quantum Chemistry, 2020, 120 (21), ⟨10.1002/qua.26496⟩
International Journal of Quantum Chemistry, Wiley, 2020, 120 (21), ⟨10.1002/qua.26496⟩
International audience
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8a3605797fcf3436b5cd6b508ca0e29
https://hal.science/hal-03137139
https://hal.science/hal-03137139
Autor:
Joost N. P. van Stralen, Jon K. Laerdahl, Jógvan Magnus Haugaard Olsen, Hans Jørgen Aagaard Jensen, André Severo Pereira Gomes, Bruno Senjean, Ephraim Eliav, Marta L. Vidal, Stefan Knecht, Małgorzata Olejniczak, Erik D. Hedegård, Kenneth G. Dyall, Malaya K. Nayak, Radovan Bast, Miroslav Iliaš, Roberto Di Remigio, A. Sunaga, Ignacio Agustín Aucar, Elke Faßhauer, Benjamin Helmich-Paris, Trond Saue, Avijit Shee, Timo Fleig, Lucas Visscher, Markus Pernpointner, Christoph R. Jacob, Loïc Halbert
Publikováno v:
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of chemical physics, vol. 152, no. 20, 204104, pp. 1-17 . https://doi.org/10.1063/5.0004844
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
The Journal of chemical physics, 152(20):204104, 1-17. American Institute of Physics Publising LLC
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
The Journal of Chemical Physics
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', The Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
Journal of Chemical Physics, 2020, 152, pp.204104. ⟨10.1063/5.0004844⟩
The Journal of chemical physics, 152(20):204104, 1-17. American Institute of Physics Publising LLC
Saue, T, Bast, R, Gomes, A S P, Jensen, H J A, Visscher, L, Aucar, I A, Di Remigio, R, Dyall, K G, Eliav, E, Fasshauer, E, Fleig, T, Halbert, L, Hedegård, E D, Helmich-Paris, B, Iliaš, M, Jacob, C R, Knecht, S, Laerdahl, J K, Vidal, M L, Nayak, M K, Olejniczak, M, Olsen, J M H, Pernpointner, M, Senjean, B, Shee, A, Sunaga, A & van Stralen, J N P 2020, ' The DIRAC code for relativistic molecular calculations ', Journal of Chemical Physics, vol. 152, no. 20, 204104 . https://doi.org/10.1063/5.0004844
The Journal of Chemical Physics
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6a9019b4f3e44502cb9511fa2c38d0cf
https://orca.cardiff.ac.uk/id/eprint/141360/1/DIRAC_Code.pdf
https://orca.cardiff.ac.uk/id/eprint/141360/1/DIRAC_Code.pdf
Publikováno v:
International Journal of Quantum Chemistry. 120
We investigate the ability of mechanical and electronic density functional theory‐based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the 95Mo nucleus in the molybdate ion in aqueous