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Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials.

Igor Poltavsky1, Robert A DiStasio2, Alexandre Tkatchenko1

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We enhanced the perturbed path-integral (PPI) approach to accurately model nuclear quantum effects (NQE) in molecules and materials. This method efficiently calculates properties like radial distribution functions and assesses system "quantumness".

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Nuclear quantum effects (NQE), including zero-point motion and tunneling, significantly impact molecular and material properties.
  • Accurate modeling of NQE is computationally demanding, limiting its application to large systems.
  • Existing methods often struggle to balance accuracy with computational efficiency for NQE.

Purpose of the Study:

  • To extend and validate the perturbed path-integral (PPI) approach for modeling NQE in both molecular and condensed-phase systems.
  • To develop new estimators within the PPI framework for efficient calculation of structural properties like radial distribution functions (RDFs).
  • To introduce an effective nuclear temperature formalism for quantifying system "quantumness" and assessing simulation convergence.

Main Methods:

  • Extension of the recently developed perturbed path-integral (PPI) approach.
  • Integration of thermodynamic perturbation theory with path-integral molecular dynamics (PIMD).
  • Development of novel PPI estimators and an effective nuclear temperature formalism.

Main Results:

  • Demonstrated the accuracy, performance, and general applicability of the PPI approach across molecules and condensed-phase materials.
  • Achieved rapid convergence for structural properties (e.g., RDFs) with respect to PIMD simulation parameters.
  • Showcased the utility of effective nuclear temperatures for quantifying quantum effects and PIMD convergence.

Conclusions:

  • The enhanced PPI approach accurately models NQE in diverse systems with high computational efficiency.
  • This method enables first-principles calculations of thermodynamic properties (energies, heat capacities, RDFs) at a reduced cost.
  • The PPI approach facilitates simultaneous quantum mechanical treatment of electrons and nuclei in large-scale molecular and material simulations.