Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory

Autor: Kenneth Ruud, Stanislav Komorovsky, Michal Repisky, Lukas Konecny, Jan Vícha

Publikováno v: Inorganic Chemistry

The simulation of X-ray absorption spectra requires both scalar and spin-orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac-Coulom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::014dc031f906ab1cf0284550875324a6
https://doi.org/10.1021/acs.inorgchem.1c02412

Exact two-component TDDFT with simple two-electron picture-change corrections: X-ray absorption spectra near L- and M-edges of four-component quality at two-component cost

Autor: Lukas Konecny, Stanislav Komorovsky, Jan Vicha, Kenneth Ruud, Michal Repisky

Publikováno v: Journal of Physical Chemistry A
The Journal of Physical Chemistry A

X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivities. However, the theoretical modeling of XAS is a challenging task since XAS spectra feature a fine structure due

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::294478c4551ad5f58819fb3cb5f12c69
http://arxiv.org/abs/2211.16378

The four-component DFT method for the calculation of the EPR g-tensor using a restricted magnetically balanced basis and London atomic orbitals

Autor: Debora Misenkova, Florian Lemken, Michal Repisky, Jozef Noga, Olga L. Malkina, Stanislav Komorovsky

Four-component relativistic treatments of the electron paramagnetic resonance g-tensor have so far been based on a common gauge origin and a restricted kinetically balanced basis. The results of such calculations are prone to exhibit a dependence on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0a2e79a0162e7d9349e566cb880d54d
https://hdl.handle.net/10037/27406

Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures

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

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

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Autor: Abril C. Castro, Michal Repisky, Michele Cascella, David Balcells, Trygve Helgaker

Publikováno v: Inorganic Chemistry

1H NMR spectroscopy has become an important technique for the characterization of transition-metal hydride complexes, whose metal-bound hydrides are often difficult to locate by X-ray diffraction. In this regard, the accurate prediction of 1H NMR che

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a5779047eb824dc72eef1b868d83ae6
https://hdl.handle.net/10037/19934