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MixPI: Mixed-time slicing path integral software for quantized molecular dynamics simulations.

Britta A Johnson1, Siyu Bu2, Christopher J Mundy1

  • 1Physical Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.

The Journal of Chemical Physics
|June 5, 2026
PubMed
Summary
This summary is machine-generated.

We developed MixPI software for path integral molecular dynamics (PIMD) simulations, enabling mixed quantum-classical studies of condensed phase systems. This tool is crucial for understanding nuclear quantum effects (NQEs) in complex systems like electron transfer and biological materials.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Nuclear quantum effects (NQEs) significantly influence condensed phase systems.
  • Existing path integral molecular dynamics (PIMD) software lacks flexibility for mixed quantum-classical approaches.
  • Simulating systems with localized quantum phenomena requires specialized computational tools.

Purpose of the Study:

  • Introduce MixPI, a novel software for implementing mixed quantum-classical path integral simulations.
  • Enable the study of condensed phase systems where only a subset of degrees of freedom (dofs) exhibit significant NQEs.
  • Provide a tool for investigating electron and proton transfer, and NQEs in biological and material systems.

Main Methods:

  • Developed MixPI software for mixed quantum-classical path integral molecular dynamics (PIMD) simulations.
  • Implemented simulations on a water model to compute average energy and radial distribution functions.
  • Applied MixPI to a solvated metal cation (M2+) with a quantized electron on an M3+ ion.

Main Results:

  • Benchmarked MixPI's effectiveness in computing average energy and radial distribution functions for a water model.
  • Demonstrated MixPI's capability to systematically investigate the origins of NQEs.
  • Successfully computed radial distribution functions for a complex solvated metal cation system using MixPI.

Conclusions:

  • MixPI software effectively implements mixed quantum-classical PIMD simulations for systems with important NQEs.
  • The software is particularly useful for studying electron/proton transfer and localized NQEs in condensed phase, biological, and material systems.
  • MixPI provides a powerful and flexible platform for advancing simulations of quantum phenomena in complex environments.