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QMeCha: Quantum Monte Carlo package for fermions in embedding environments.

Matteo Barborini1,2, Jorge Charry2, Matej Ditte2

  • 1HPC Platform, University of Luxembourg, L-4364 Esch-sur-Alzette, Luxembourg.

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Summary

The QMeCha code, a quantum Monte Carlo package, is now open access for studying many-body interactions. It models complex quantum systems with nuclei, fermions, and molecular environments, offering advanced wavefunctions and Monte Carlo protocols.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Studying many-body interactions in quantum systems is computationally challenging.
  • Accurate modeling requires sophisticated methods for wavefunctions and environmental effects.

Purpose of the Study:

  • To release the first open-access version of the QMeCha code for quantum Monte Carlo simulations.
  • To provide a modular and expandable package for studying diverse quantum particle interactions.

Main Methods:

  • Developed a quantum Monte Carlo package (QMeCha) to solve complex Hamiltonians.
  • Implemented various wavefunctions, including Slater determinants, geminal functions, and Jastrow factors.
  • Modeled molecular environments using classical charges and quantum Drude oscillators with variational Ansätze.

Main Results:

  • QMeCha enables the study of systems with nuclei, fermions (electrons, positrons), classical charges, and quantum Drude oscillators.
  • The code incorporates advanced wavefunctions and explicit correlation terms for improved accuracy.
  • Efficient variational and diffusion Monte Carlo protocols with correlated sampling are integrated.

Conclusions:

  • The open-access QMeCha code facilitates research into complex quantum many-body systems.
  • Its modular design and advanced features support the investigation of molecular environments and particle interactions.
  • This release promotes wider accessibility and development in quantum simulation.