QMeCha: Quantum Monte Carlo package for fermions in embedding environments

[en] We present the first open access version of the QMeCha (Quantum MeCha /’mεkə/) code, a quantum Monte Carlo package developed to study many-body interactions between different types of quantum particles, with a modular and easy-to-expand structure. QMeCha is now available under a CC BY-NC-ND license through the repository github.com/QMeCha. The present code has been developed to solve the Hamiltonian of a system that can include nuclei and fermions of different mass and charge, e.g., electrons and positrons, embedded in an environment of classical charges and quantum Drude oscillators. To approximate the ground state of this many-particle operator, the code features different wavefunctions. For the fermionic particles, beyond the traditional Slater determinant, QMeCha also includes geminal functions, such as the Pfaffian, and presents different types of explicit correlation terms in Jastrow factors. The classical point charges and quantum Drude oscillators, described through different variational Ansätze, are used to model a molecular environment capable of explicitly describing dispersion, polarization, and electrostatic effects experienced by the nuclear and fermionic subsystems. To integrate these wavefunctions, efficient variational Monte Carlo and diffusion Monte Carlo protocols have been developed, together with a robust wavefunction optimization procedure that features correlated sampling.

Research center :

ULHPC - University of Luxembourg: High Performance Computing

Disciplines :

Physics

Author, co-author :

BARBORINI, Matteo ; University of Luxembourg

CHARRY MARTINEZ, Jorge Alfonso ; University of Luxembourg

DITTE, Matej ; University of Luxembourg

LEVENTIS, Andronikos ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

KAFANAS, Georgios ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > HPC Platform

TKATCHENKO, Alexandre ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

External co-authors :

Language :

English

Title :

QMeCha: Quantum Monte Carlo package for fermions in embedding environments

Publication date :

12 February 2026

Journal title :

Journal of Chemical Physics

ISSN :

0021-9606

eISSN :

1089-7690

Publisher :

AIP Publishing

Volume :

164

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0311994/20901044/062501_1_5.0311994.pdf

Funders :

European Research Council
Fonds National de la Recherche Luxembourg
Fonds National de la Recherche Luxembourg
Fonds National de la Recherche Luxembourg

Available on ORBilu :

since 12 February 2026

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