Exact-Factorization-Based Surface-Hopping for Multi-State Dynamics

• URL: http://arxiv.org/abs/2112.02727v3
• Date: Mon, 7 Feb 2022 15:40:32 GMT
• Title: Exact-Factorization-Based Surface-Hopping for Multi-State Dynamics
• Authors: Patricia Vindel-Zandbergen, Spiridoula Matsika and Neepa T. Maitra
• Abstract summary: We introduce an additional term in the electronic equation of surface-hopping. This term provides a first-principles description of decoherence. We show it is crucial to accurately capture non-adiabatic dynamics.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, [Ha, Lee, Min, J. Phys. Chem. Lett. 9, 1097 (2018)] introduces an additional term in the electronic equation of surface-hopping, which couples electronic states through the quantum momentum. This term not only provides a first-principles description of decoherence but here we show it is crucial to accurately capture non-adiabatic dynamics when more than two states are occupied at any given time. Using a vibronic coupling model of the uracil cation, we show that the lack of this term in traditional surface-hopping methods, including those with decoherence-corrections, leads to failure to predict the dynamics through a three-state intersection, while SHXF performs similarly to the multi-configuration time-dependent Hartree quantum dynamics benchmark.

Related papers

• Quantum simulation of dynamical gauge theories in periodically driven Rydberg atom arrays [0.0]
  We develop a method for generating tunable multi-body interactions based on time-periodic driving. We show that such driving gives rise to a family of effective Hamiltonians with multi-body interactions whose strength is non-perturbative in their respective operator weight.
  arXiv  Detail & Related papers  (2024-08-05T18:00:03Z)
• Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surface [0.0]
  We develop a scheme for the correlated many-electron state through the space of atomic configurations. We demonstrate provable convergence to near-exact potential energy surfaces for subsequent dynamics. We combine this with modern electronic structure approaches to systematically resolve molecular dynamics trajectories.
  arXiv  Detail & Related papers  (2024-02-16T22:03:37Z)
• Different Flavors of Exact-Factorization-Based Mixed Quantum-Classical Methods for Multistate Dynamics [0.0]
  We develop mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at a given time.
  arXiv  Detail & Related papers  (2023-07-21T12:30:30Z)
• Third quantization of open quantum systems: new dissipative symmetries and connections to phase-space and Keldysh field theory formulations [77.34726150561087]
  We reformulate the technique of third quantization in a way that explicitly connects all three methods. We first show that our formulation reveals a fundamental dissipative symmetry present in all quadratic bosonic or fermionic Lindbladians. For bosons, we then show that the Wigner function and the characteristic function can be thought of as ''wavefunctions'' of the density matrix.
  arXiv  Detail & Related papers  (2023-02-27T18:56:40Z)
• Universality of critical dynamics with finite entanglement [68.8204255655161]
  We study how low-energy dynamics of quantum systems near criticality are modified by finite entanglement. Our result establishes the precise role played by entanglement in time-dependent critical phenomena.
  arXiv  Detail & Related papers  (2023-01-23T19:23:54Z)
• Spreading of a local excitation in a Quantum Hierarchical Model [62.997667081978825]
  We study the dynamics of the quantum Dyson hierarchical model in its paramagnetic phase. An initial state made by a local excitation of the paramagnetic ground state is considered. A localization mechanism is found and the excitation remains close to its initial position at arbitrary times.
  arXiv  Detail & Related papers  (2022-07-14T10:05:20Z)
• Calculating non-linear response functions for multi-dimensional electronic spectroscopy using dyadic non-Markovian quantum state diffusion [68.8204255655161]
  We present a methodology for simulating multi-dimensional electronic spectra of molecular aggregates with coupling electronic excitation to a structured environment. A crucial aspect of our approach is that we propagate the NMQSD equation in a doubled system Hilbert space but with the same noise.
  arXiv  Detail & Related papers  (2022-07-06T15:30:38Z)
• Photoinduced prethermal order parameter dynamics in the two-dimensional large-$N$ Hubbard-Heisenberg model [77.34726150561087]
  We study the microscopic dynamics of competing ordered phases in a two-dimensional correlated electron model. We simulate the light-induced transition between two competing phases.
  arXiv  Detail & Related papers  (2022-05-13T13:13:31Z)
• Coherent Atom Transport via Enhanced Shortcuts to Adiabaticity: Double-Well Optical Lattice [0.0]
  We study fast atomic transport in a moving em double-well optical lattice. We use two classes of quantum-control methods: shortcuts to adiabaticity (STA) and enhanced STA. This study has direct implications for neutral-atom quantum computing.
  arXiv  Detail & Related papers  (2021-12-28T08:39:49Z)
• Dynamical quantum phase transitions in the one-dimensional extended Fermi-Hubbard model [0.0]
  We study the emergence of dynamical quantum phase transitions (DQPTs) in a half-filled one-dimensional lattice. We identify several types of sudden interaction quenches which lead to DQPTs. State-of-the-art cold-atom quantum simulators constitute ideal platforms to implement several reported DQPTs experimentally.
  arXiv  Detail & Related papers  (2021-09-16T04:12:50Z)
• State preparation and measurement in a quantum simulation of the O(3) sigma model [65.01359242860215]
  We show that fixed points of the non-linear O(3) sigma model can be reproduced near a quantum phase transition of a spin model with just two qubits per lattice site. We apply Trotter methods to obtain results for the complexity of adiabatic ground state preparation in both the weak-coupling and quantum-critical regimes. We present and analyze a quantum algorithm based on non-unitary randomized simulation methods.
  arXiv  Detail & Related papers  (2020-06-28T23:44:12Z)

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.