Zobrazeno 1 - 10
of 45
pro vyhledávání: '"Kadek, Marius"'
We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic effects variationally, which
Externí odkaz:
http://arxiv.org/abs/2405.07832
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of these laser-
Externí odkaz:
http://arxiv.org/abs/2307.05242
Autor:
Hauge, Eirill, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete
Externí odkaz:
http://arxiv.org/abs/2307.01511
Autor:
Kadek, Marius, Wang, Baokai, Joosten, Marc, Chiu, Wei-Chi, Mairesse, Francois, Repisky, Michal, Ruud, Kenneth, Bansil, Arun
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy elements, such as
Externí odkaz:
http://arxiv.org/abs/2302.00041
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or core exci
Externí odkaz:
http://arxiv.org/abs/2211.16383
Publikováno v:
Phys. Rev. B 99, 205103 (2019)
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method treats one-,
Externí odkaz:
http://arxiv.org/abs/1902.02828
Autor:
Hauge, Eirill Strand, Kristiansen, Håkon Emil, Konecny, Lukas, Kadek, Marius, Repisky, Michal, Pedersen, Thomas Bondo
Publikováno v:
Hauge, Eirill Strand Kristiansen, Håkon Emil Konecny, Lukas Kadek, Marius Repisky, Michal Pedersen, Thomas Bondo . Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory. Jo
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Externí odkaz:
http://hdl.handle.net/10852/105700
Akademický článek
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Autor:
Kadek, Marius, Wang, Baokai, Joosten, Marc, Chiu, Wei-Chi, Mairesse, Francois, Repisky, Michal, Ruud, Kenneth, Bansil, Arun
Publikováno v:
Kadek M, Wang, Joosten M, Chiu, Mairesse, Repisky M, Ruud K, Bansil A. Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals. PHYSICAL REVIEW MATERIALS. 2023;7:064001
Externí odkaz:
https://hdl.handle.net/10037/29788
Autor:
Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, Ekström, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G.
Publikováno v:
Journal of Chemical Physics; 5/14/2020, Vol. 152 Issue 18, p1-36, 36p, 5 Color Photographs, 4 Charts, 9 Graphs
