4.2 Article

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

期刊

PHYSICAL REVIEW RESEARCH
卷 3, 期 1, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevResearch.3.013125

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资金

  1. Swiss National Science Foundation (SNF) [200021-179312]
  2. IBM
  3. Swiss National Science Foundation (SNF) [200021_179312] Funding Source: Swiss National Science Foundation (SNF)

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Ab initio molecular dynamics is a powerful tool for predicting properties of molecular and condensed matter systems, with the development of quantum processors offering potential for efficient evaluation of accurate energies. This work explores the use of variational quantum algorithms to calculate precise atomic forces in AIMD, addressing statistical and hardware noise issues. Results show proposed algorithms can provide accurate MD trajectories in microcanonical ensemble, with applications to simple molecular systems and dynamics simulations on IBM quantum computers.
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. However, the quality of this procedure relies on the availability of rigorous 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 with 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 accurate MD trajectories in the microcanonical (constant energy) ensemble. Furthermore, exploiting the intrinsic noise associated to 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 H-2 and H-3(+). Finally, we also provide results for the dynamics of H-2 obtained with IBM quantum computer ibmq athens.

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