Excited-state molecular dynamics simulation based on variational quantum algorithms

• URL: http://arxiv.org/abs/2211.02302v1
• Date: Fri, 4 Nov 2022 07:59:25 GMT
• Title: Excited-state molecular dynamics simulation based on variational quantum algorithms
• Authors: Hirotoshi Hirai
• Abstract summary: We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. To demonstrate the effectiveness of the method, molecular dynamics simulations are performed for the S1 excited states of H2 and CH2NH molecules.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as metastable states in the restricted variational quantum eigensolver calculation with a hardware-efficient ansatz. To demonstrate the effectiveness of the method, molecular dynamics simulations are performed for the S1 excited states of H2 and CH2NH molecules. The results are consistent with those of the exact adiabatic simulations in the S1 states, except for the CH2NH system, after crossing the conical intersection, where the proposed method causes a nonadiabatic transition.

Related papers

• Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo [4.437335677401287]
  We introduce a novel method for the geometrically transferable optimization of neural network wave functions. Our method enables the efficient prediction of ground and excited-state PESs and their intersections at the highest accuracy. We validate our approach on three challenging excited-state PESs, including ethylene, the carbon dimer, and the methylenimmonium cation.
  arXiv  Detail & Related papers  (2025-03-25T17:12:29Z)
• Non-adiabatic quantum dynamics with fermionic subspace-expansion algorithms on quantum computers [0.0]
  We introduce a novel computational framework for excited-states molecular quantum dynamics simulations. We calculate the required excited-state transition properties with different flavors of the quantum subspace expansion and quantum equation-of-motion algorithms. We show that only methods that can capture both weak and strong electron correlation effects can properly describe the non-adiabatic effects that tune the reactive event.
  arXiv  Detail & Related papers  (2024-02-23T15:09:19Z)
• Improved precision scaling for simulating coupled quantum-classical dynamics [0.17126708168238122]
  We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems. By employing a framework based on the Koopman-von Neumann formalism, we express the Liouville equation of motion as unitary dynamics. We demonstrate that these simulations can be performed in both microcanonical and canonical ensembles.
  arXiv  Detail & Related papers  (2023-07-24T18:00:03Z)
• Efficient Quantum Analytic Nuclear Gradients with Double Factorization [0.0]
  We report a Lagrangian-based approach for evaluating relaxed one- and two-particle reduced density matrices from double factorized Hamiltonians. We demonstrate the accuracy and feasibility of our Lagrangian-based approach to recover all off-diagonal density matrix elements in classically-simulated examples.
  arXiv  Detail & Related papers  (2022-07-26T18:47:48Z)
• Equation-of-motion variational quantum eigensolver method for computing molecular excitation energies, ionization potentials, and electron affinities [4.21608910266125]
  Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. We present an equation-of-motion-based method to compute excitation energies following the variational quantum eigensolver algorithm.
  arXiv  Detail & Related papers  (2022-06-21T16:21:04Z)
• Probing finite-temperature observables in quantum simulators of spin systems with short-time dynamics [62.997667081978825]
  We show how finite-temperature observables can be obtained with an algorithm motivated from the Jarzynski equality. We show that a finite temperature phase transition in the long-range transverse field Ising model can be characterized in trapped ion quantum simulators.
  arXiv  Detail & Related papers  (2022-06-03T18:00:02Z)
• Fermionic approach to variational quantum simulation of Kitaev spin models [50.92854230325576]
  Kitaev spin models are well known for being exactly solvable in a certain parameter regime via a mapping to free fermions. We use classical simulations to explore a novel variational ansatz that takes advantage of this fermionic representation. We also comment on the implications of our results for simulating non-Abelian anyons on quantum computers.
  arXiv  Detail & Related papers  (2022-04-11T18:00:01Z)
• Quantum Simulation of Chiral Phase Transitions [62.997667081978825]
  We construct a quantum simulation for the $(+1)$ dimensional NJL model at finite temperature and finite chemical potential. We observe consistency among digital quantum simulation, exact diagonalization, and analytical solution, indicating further applications of quantum computing in simulating QCD thermodynamics.
  arXiv  Detail & Related papers  (2021-12-07T19:04:20Z)
• Hybridized Methods for Quantum Simulation in the Interaction Picture [69.02115180674885]
  We provide a framework that allows different simulation methods to be hybridized and thereby improve performance for interaction picture simulations. Physical applications of these hybridized methods yield a gate complexity scaling as $log2 Lambda$ in the electric cutoff. For the general problem of Hamiltonian simulation subject to dynamical constraints, these methods yield a query complexity independent of the penalty parameter $lambda$ used to impose an energy cost.
  arXiv  Detail & Related papers  (2021-09-07T20:01:22Z)
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation [58.720142291102135]
  We present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer. We demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.
  arXiv  Detail & Related papers  (2021-06-22T18:00:00Z)
• Variational preparation of finite-temperature states on a quantum computer [0.0]
  Preparation of thermal equilibrium states is important for the simulation of condensed-matter and cosmology systems. We present a method to prepare such mixed states with unitary operators, and demonstrate this technique experimentally using a gate-based quantum processor.
  arXiv  Detail & Related papers  (2020-12-07T18:19:58Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)

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.