Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers

• URL: http://arxiv.org/abs/2008.08144v1
• Date: Tue, 18 Aug 2020 20:24:27 GMT
• Title: Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers
• Authors: Igor O. Sokolov, Panagiotis Kl. Barkoutsos, Lukas Moeller, Philippe Suchsland, Guglielmo Mazzola, Ivano Tavernelli
• Abstract summary: Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. We provide solutions for the alleviation of the statistical noise associated to the measurements of the expectation values of energies and forces. We also propose a Langevin dynamics algorithm for the simulation of canonical, i.e., constant temperature, dynamics.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum processors has shown great potential for the efficient evaluation of accurate ground and excited state energies of molecular systems, opening up new avenues for molecular dynamics simulations. In this work we address the use of variational quantum algorithms for the calculation of accurate atomic forces to be used in AIMD. In particular, we provide solutions for the alleviation of the statistical noise associated to the measurements of the expectation values of energies and forces, as well as schemes for the mitigation of the hardware noise sources (in particular, gate infidelities, qubit decoherence and readout errors). Despite the relative large error in the calculation of the potential energy, our results show that the proposed algorithms can provide reliable MD trajectories in the microcanonical (constant energy) ensemble. Further, exploiting the intrinsic noise arising from the quantum measurement process, we also propose a Langevin dynamics algorithm for the simulation of canonical, i.e., constant temperature, dynamics. Both algorithms (microcanonical and canonical) are applied to the simulation of simple molecular systems such as H2 and H3+. Finally, we also provide results for the dynamics of H2 obtained with IBM quantum computer ibmq_athens.

Related papers

• A Study on Quantum Car-Parrinello Molecular Dynamics with Classical Shadows for Resource Efficient Molecular Simulation [0.24578723416255746]
  Ab-initio molecular dynamics (AIMD) is a powerful tool to simulate physical movements of molecules for investigating properties of materials. Near-term quantum computers have attracted much attentions as a possible solution to alleviate the challenge. We build on the proposed QCPMD method and introduce the classical shadow technique to further improve resource efficiency.
  arXiv  Detail & Related papers  (2024-06-27T00:06:23Z)
• Quantum Car-Parrinello Molecular Dynamics: A Cost-Efficient Molecular Simulation Method on Near-Term Quantum Computers [0.0]
  We propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD) Our method achieves a substantial cost reduction compared with molecular dynamics using the variational quantum eigensolver (VQE)
  arXiv  Detail & Related papers  (2022-12-22T17:59:31Z)
• 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)
• A Quantum-compute Algorithm for Exact Laser-driven Electron Dynamics in Molecules [0.0]
  We simulate the laser-driven electron dynamics in small molecules such as lithium hydride. Results are compared with the time-dependent full configuration interaction method (TD-FCI)
  arXiv  Detail & Related papers  (2022-05-21T09:35:05Z)
• Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations [51.68332623405432]
  Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Recently, machine learned force fields (MLFFs) emerged as an alternative means to execute MD simulations. This work proposes a general approach to constructing accurate MLFFs for large-scale molecular simulations.
  arXiv  Detail & Related papers  (2022-05-17T13:08:28Z)
• Recompilation-enhanced simulation of electron-phonon dynamics on IBM Quantum computers [62.997667081978825]
  We consider the absolute resource cost for gate-based quantum simulation of small electron-phonon systems. We perform experiments on IBM quantum hardware for both weak and strong electron-phonon coupling. Despite significant device noise, through the use of approximate circuit recompilation we obtain electron-phonon dynamics on current quantum computers comparable to exact diagonalisation.
  arXiv  Detail & Related papers  (2022-02-16T19:00:00Z)
• Numerical Simulations of Noisy Quantum Circuits for Computational Chemistry [51.827942608832025]
  Near-term quantum computers can calculate the ground-state properties of small molecules. We show how the structure of the computational ansatz as well as the errors induced by device noise affect the calculation.
  arXiv  Detail & Related papers  (2021-12-31T16:33:10Z)
• Computing molecular excited states on a D-Wave quantum annealer [52.5289706853773]
  We demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience.
  arXiv  Detail & Related papers  (2021-07-01T01:02:17Z)
• 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)
• Quantum Markov Chain Monte Carlo with Digital Dissipative Dynamics on Quantum Computers [52.77024349608834]
  We develop a digital quantum algorithm that simulates interaction with an environment using a small number of ancilla qubits. We evaluate the algorithm by simulating thermal states of the transverse Ising model.
  arXiv  Detail & Related papers  (2021-03-04T18:21:00Z)
• Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems [0.0]
  We propose the embedding of quantum electronic structure calculation into a classically computed environment. We achieve this by constructing an effective Hamiltonian that incorporates a mean field describing the action of the inactive electrons on a selected Active Space.
  arXiv  Detail & Related papers  (2020-09-03T18:35:50Z)

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.