Quantum Algorithm for Simulating Molecular Vibrational Excitations
- URL: http://arxiv.org/abs/2006.13339v2
- Date: Tue, 30 Nov 2021 17:02:17 GMT
- Title: Quantum Algorithm for Simulating Molecular Vibrational Excitations
- Authors: Soran Jahangiri, Juan Miguel Arrazola, Nicol\'as Quesada, Alain
Delgado
- Abstract summary: We introduce a quantum algorithm for simulating molecular vibrational excitations during vibronic transitions.
We discuss how a special-purpose quantum computer can be programmed with molecular data to optimize a vibronic process.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: The excitation of vibrational modes in molecules affects the outcome of
chemical reactions, for example by providing molecules with sufficient energy
to overcome activation barriers. In this work, we introduce a quantum algorithm
for simulating molecular vibrational excitations during vibronic transitions.
We discuss how a special-purpose quantum computer can be programmed with
molecular data to optimize a vibronic process such that desired modes get
excited during the transition. We investigate the effect of such excitations on
selective bond dissociation in pyrrole and butane during photochemical and
mechanochemical vibronic transitions. The results are discussed with respect to
experimental observations and classical simulations. We also introduce
quantum-inspired classical algorithms for simulating molecular vibrational
excitations in special cases where only a limited number of modes are of
interest.
Related papers
- Simulating Chemistry with Fermionic Optical Superlattices [2.7521403951088934]
We show that quantum number preserving Ans"atze for variational optimization in quantum chemistry find an elegant mapping to ultracold fermions in optical superlattices.
Trial ground states for arbitrary molecular Hamiltonians can be prepared and their molecular energies measured in the lattice.
arXiv Detail & Related papers (2024-09-09T14:35:55Z) - Nonlinear dynamical Casimir effect and Unruh entanglement in waveguide QED with parametrically modulated coupling [83.88591755871734]
We study theoretically an array of two-level qubits moving relative to a one-dimensional waveguide.
When the frequency of this motion approaches twice the qubit resonance frequency, it induces parametric generation of photons and excitation of the qubits.
We develop a comprehensive general theoretical framework that incorporates both perturbative diagrammatic techniques and a rigorous master-equation approach.
arXiv Detail & Related papers (2024-08-30T15:54:33Z) - Quantum Computing Simulation of a Mixed Spin-Boson Hamiltonian and Its Performance for a Cavity Quantum Electrodynamics Problem [0.0]
We present a methodology for simulating a phase transition in a pair of cavities that permit photon hopping.
We find that the simulation can be performed with a modest amount of quantum resources.
arXiv Detail & Related papers (2023-10-17T15:25:35Z) - Quantum emulation of the transient dynamics in the multistate
Landau-Zener model [50.591267188664666]
We study the transient dynamics in the multistate Landau-Zener model as a function of the Landau-Zener velocity.
Our experiments pave the way for more complex simulations with qubits coupled to an engineered bosonic mode spectrum.
arXiv Detail & Related papers (2022-11-26T15:04:11Z) - Visualizing spinon Fermi surfaces with time-dependent spectroscopy [62.997667081978825]
We propose applying time-dependent photo-emission spectroscopy, an established tool in solid state systems, in cold atom quantum simulators.
We show in exact diagonalization simulations of the one-dimensional $t-J$ model that the spinons start to populate previously unoccupied states in an effective band structure.
The dependence of the spectral function on the time after the pump pulse reveals collective interactions among spinons.
arXiv Detail & Related papers (2021-05-27T18:00:02Z) - Pulse-level noisy quantum circuits with QuTiP [53.356579534933765]
We introduce new tools in qutip-qip, QuTiP's quantum information processing package.
These tools simulate quantum circuits at the pulse level, leveraging QuTiP's quantum dynamics solvers and control optimization features.
We show how quantum circuits can be compiled on simulated processors, with control pulses acting on a target Hamiltonian.
arXiv Detail & Related papers (2021-05-20T17:06:52Z) - Molecular spin qudits for quantum simulation of light-matter
interactions [62.223544431366896]
We show that molecular spin qudits provide an ideal platform to simulate the quantum dynamics of photon fields strongly interacting with matter.
The basic unit of the proposed molecular quantum simulator can be realized by a simple dimer of a spin 1/2 and a spin $S$ transition metal ion, solely controlled by microwave pulses.
arXiv Detail & Related papers (2021-03-17T15:03:12Z) - Simulating Energy Transfer in Molecular Systems with Digital Quantum
Computers [8.271013526496906]
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers.
We extend near-term quantum simulations of chemistry to time-dependent processes by simulating energy transfer in organic semiconducting molecules.
Our approach opens up new opportunities for modeling quantum dynamics in chemical, biological and material systems with quantum computers.
arXiv Detail & Related papers (2021-01-18T05:08:05Z) - Quantum Algorithm for Simulating Single-Molecule Electron Transport [0.0]
We introduce a quantum algorithm to efficiently calculate the electronic current through single-molecule junctions.
We show that a quantum computer programmed to simulate vibronic transitions between different charge states of a molecule can be used to compute sequential electron transfer rates and electric current.
arXiv Detail & Related papers (2020-12-16T19:53:14Z) - Analog quantum simulation of chemical dynamics [0.0]
We show that analog quantum simulators can efficiently simulate molecular dynamics using bosonic modes to represent vibrations.
Our approach can be implemented in any device with a qudit controllably coupled to bosonic oscillators.
We expect our method will enable classically intractable chemical dynamics simulations in the near term.
arXiv Detail & Related papers (2020-12-03T11:52:38Z) - Engineering analog quantum chemistry Hamiltonians using cold atoms in
optical lattices [69.50862982117127]
We benchmark the working conditions of the numerically analog simulator and find less demanding experimental setups.
We also provide a deeper understanding of the errors of the simulation appearing due to discretization and finite size effects.
arXiv Detail & Related papers (2020-11-28T11:23:06Z)
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.