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Transient spectrosc...
Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions
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- Aurbakken, Einar (författare)
- Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0371 Oslo, Norway.
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- Sverdrup Ofstad, Benedicte (författare)
- Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0371 Oslo, Norway.
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- Kristiansen, Håkon Emil (författare)
- Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0371 Oslo, Norway.
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- Sigmundson Schøyen, Øyvind (författare)
- Univ Oslo, Dept Phys, N-0371 Oslo, Norway.
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- Kvaal, Simen (författare)
- Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0371 Oslo, Norway.
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- Kragh Sørensen, Lasse (författare)
- Univ Southern Denmark, Univ Lib, DK-5230 Odense M, Denmark.
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- Lindh, Roland, Professor, 1958- (författare)
- Uppsala universitet,Organisk kemi
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- Bondo Pedersen, Thomas (författare)
- Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0371 Oslo, Norway.
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Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0371 Oslo, Norway Univ Oslo, Dept Phys, N-0371 Oslo, Norway. (creator_code:org_t)
- American Physical Society, 2024
- 2024
- Engelska.
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 109:1
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Based on the work done by an electromagnetic field on an atomic or molecular electronic system, a general gauge-invariant formulation of transient absorption spectroscopy is presented within the semiclassical approximation. Avoiding multipole expansions, a computationally viable expression for the spectral response function is derived from the minimal-coupling Hamiltonian of an electronic system interacting with one or more laser pulses described by a source-free, enveloped electromagnetic vector potential. With a fixed-basis expansion of the electronic wave function, the computational cost of simulations of laser-driven electron dynamics beyond the dipole approximation is the same as simulations adopting the dipole approximation. We illustrate the theory by time-dependent configuration interaction and coupled-cluster simulations of core-level absorption and circular dichroism spectra.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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