Zobrazeno 1 - 10
of 723
pro vyhledávání: '"Koch, Henrik"'
We present a new ab-initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The relativistic quantum electrodynamics (QED) theory has been rewritten with a formalism close to relativistic
Externí odkaz:
http://arxiv.org/abs/2409.12757
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory tackles th
Externí odkaz:
http://arxiv.org/abs/2406.15052
Analytical gradients of potential energy surfaces play a central role in quantum chemistry, allowing for molecular geometry optimizations and molecular dynamics simulations. In strong coupling conditions, potential energy surfaces can account for str
Externí odkaz:
http://arxiv.org/abs/2406.08107
We analyze the real-time electron-photon dynamics in long-range polariton-mediated energy transfer using a real-time quantum electrodynamics coupled cluster (RT-QED-CC) model, which allows for spatial and temporal visualization of transport processes
Externí odkaz:
http://arxiv.org/abs/2404.09762
Autor:
Kjønstad, Eirik F., Fajen, O. Jonathan, Paul, Alexander C., Angelico, Sara, Mayer, Dennis, Gühr, Markus, Wolf, Thomas J. A., Martínez, Todd J., Koch, Henrik
The fate of thymine upon excitation by ultraviolet radiation has been the subject of intense debate over the past three decades. Today, it is widely believed that its ultrafast excited state decay stems from a radiationless transition from the bright
Externí odkaz:
http://arxiv.org/abs/2403.01045
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made it difficul
Externí odkaz:
http://arxiv.org/abs/2403.01007
In this work, we present ab initio cavity QED methods which include interactions with a static magnetic field and nuclear spin degrees of freedom using different treatments of the quantum electromagnetic field. We derive explicit expressions for QED-
Externí odkaz:
http://arxiv.org/abs/2402.10599
Autor:
Chang, Yi-Ping, Balciunas, Tadas, Yin, Zhong, Sapunar, Marin, Tenorio, Bruno N. C., Paul, Alexander C., Tsuru, Shota, Koch, Henrik, Wolf, Jean Pierre, Coriani, Sonia, Wörner, Hans Jakob
A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Recording such electronic dynamics and identifying their fate in aqueous
Externí odkaz:
http://arxiv.org/abs/2402.10508
Autor:
Folkestad, Sarai Dery, Paul, Alexander C., Paul, Regina, Reinholdt, Peter, Coriani, Sonia, Odelius, Michael, Koch, Henrik
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical and molecular mechanical embedding schemes. Specifically, we compare fr
Externí odkaz:
http://arxiv.org/abs/2401.16946
Publikováno v:
J. Phys. Chem. Lett. 2024, 15, 1428-1434
Intermolecular interactions are pivotal for aggregation, solvation, and crystallization. We demonstrate that the collective strong coupling of several molecules to a single optical mode results in notable changes in the molecular excitations around a
Externí odkaz:
http://arxiv.org/abs/2312.08814