Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependence

• URL: http://arxiv.org/abs/2402.16892v1
• Date: Fri, 23 Feb 2024 18:24:58 GMT
• Title: Ultrafast excitonic dynamics in DNA: Bridging correlated quantum dynamics and sequence dependence
• Authors: D. Herb, M. Rossini and J. Ankerhold
• Abstract summary: We show that a tight-binding approach allows to correlate relaxation properties, average charge separation, and dipole moments to a large ensemble of DNA sequences. By systematically screening the impact of electron-hole interaction (Coulomb forces), we verify that these correlations are relatively robust against finite-size variations of the interaction parameter.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: After photo-excitation of DNA, the excited electron (in the LUMO) and the remaining hole (in the HOMO) localized on the same DNA base form a bound pair, called the Frenkel exciton, due to their mutual Coulomb interaction. In this study, we demonstrate that a tight-binding (TB) approach, parametrized by ab initio data, allows to correlate relaxation properties, average charge separation, and dipole moments to a large ensemble of double-stranded DNA sequences (all 16,384 possible sequences with 14 nucleobases). This way, we are able to identify a relatively small sub-ensemble of sequences responsible for long-lived excited states, high average charge separation, and high dipole moment. Further analysis shows that these sequences are particularly T-rich. By systematically screening the impact of electron-hole interaction (Coulomb forces), we verify that these correlations are relatively robust against finite-size variations of the interaction parameter, not directly accessible experimentally. This methodology combines simulation methods from quantum physics and physical chemistry with statistical analysis known from genetics and epigenetics, thus representing a powerful bridge to combine information from both fields.

Related papers

• Collective coupling of driven multilevel atoms and its effect on four-wave mixing [0.0]
  We present a systematic analysis of the cooperative effects arising in driven systems composed of multilevel atoms coupled via a common electromagnetic environment. The dependence of single and two-photon correlations are studied in detail for each region by varying atomic orientations. It is found that the anisotropy of the dipole-dipole interaction and its wave nature are essential to understand the behavior of the photons correlations.
  arXiv  Detail & Related papers  (2024-04-04T17:36:24Z)
• Phonon-assisted coherent transport of excitations in Rydberg-dressed atom arrays [0.0]
  Polarons arise from the self-trapping interaction between electrons and lattice distortions in a solid. We present a microscopic model that exhibits a diverse range of dynamic behavior, arising from the intricate interplay between excitation-phonon coupling terms. This work contributes to the understanding of polaron dynamics with their potential applications in coherent quantum transport.
  arXiv  Detail & Related papers  (2023-07-10T10:40:47Z)
• Higher-order topological Peierls insulator in a two-dimensional atom-cavity system [58.720142291102135]
  We show how photon-mediated interactions give rise to a plaquette-ordered bond pattern in the atomic ground state. The pattern opens a non-trivial topological gap in 2D, resulting in a higher-order topological phase hosting corner states. Our work shows how atomic quantum simulators can be harnessed to investigate novel strongly-correlated topological phenomena.
  arXiv  Detail & Related papers  (2023-05-05T10:25:14Z)
• Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory [77.34726150561087]
  We present the first implementation of spin-orbit coupling effects in SO-QDNEVPT2. The accuracy of these methods is tested for the group 14 and 16 hydrides, 3d and 4d transition metal ions, and two actinide dioxides.
  arXiv  Detail & Related papers  (2022-11-11T20:03:37Z)
• Formation of robust bound states of interacting microwave photons [148.37607455646454]
  One of the hallmarks of interacting systems is the formation of multi-particle bound states. We develop a high fidelity parameterizable fSim gate that implements the periodic quantum circuit of the spin-1/2 XXZ model. By placing microwave photons in adjacent qubit sites, we study the propagation of these excitations and observe their bound nature for up to 5 photons.
  arXiv  Detail & Related papers  (2022-06-10T17:52:29Z)
• Wigner molecules and hybrid qubits [0.0]
  We show that exact diagonalization of the microscopic many-body Hamiltonian via systematic full configuration-interaction calculations is able to predict the spectra. We report remarkable agreement with recent experimental results. The present FCI methodology for multi-well quantum dots can be straightforwardly extended to treat Si/SiGe hybrid qubits.
  arXiv  Detail & Related papers  (2022-05-11T16:43:11Z)
• Tuning long-range fermion-mediated interactions in cold-atom quantum simulators [68.8204255655161]
  Engineering long-range interactions in cold-atom quantum simulators can lead to exotic quantum many-body behavior. Here, we propose several tuning knobs, accessible in current experimental platforms, that allow to further control the range and shape of the mediated interactions.
  arXiv  Detail & Related papers  (2022-03-31T13:32:12Z)
• Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer [0.0]
  We study singlet fission in tetracene para-dimers, covalently linked by a phenyl group. In contrast to most previous works, we account for the full quantum dynamics of the combined excitonic and vibrational system.
  arXiv  Detail & Related papers  (2021-07-29T13:15:24Z)
• Relativistic aspects of orbital and magnetic anisotropies in the chemical bonding and structure of lanthanide molecules [60.17174832243075]
  We study the electronic and ro-vibrational states of heavy homonuclear lanthanide Er2 and Tm2 molecules by applying state-of-the-art relativistic methods. We were able to obtain reliable spin-orbit and correlation-induced splittings between the 91 Er2 and 36 Tm2 electronic potentials dissociating to two ground-state atoms.
  arXiv  Detail & Related papers  (2021-07-06T15:34:00Z)
• Chemical tuning of spin clock transitions in molecular monomers based on nuclear spin-free Ni(II) [52.259804540075514]
  We report the existence of a sizeable quantum tunnelling splitting between the two lowest electronic spin levels of mononuclear Ni complexes. The level anti-crossing, or magnetic clock transition, associated with this gap has been directly monitored by heat capacity experiments. The comparison of these results with those obtained for a Co derivative, for which tunnelling is forbidden by symmetry, shows that the clock transition leads to an effective suppression of intermolecular spin-spin interactions.
  arXiv  Detail & Related papers  (2021-03-04T13:31:40Z)
• Enhanced repulsively bound atom pairs in topological optical lattice ladders [0.0]
  We investigate interacting bosons in a Cruetz ladder characterised by topological flat energy bands. It has been proposed that interactions can lead to the formation of bound atomic pairs giving rise to pair superfluidity. This work provides a starting point for investigating the interplay between the effects of topology, interactions and pairing in more general systems.
  arXiv  Detail & Related papers  (2020-06-12T12:17:35Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.