Quantum Monte Carlo with Fortran (QmcFort) Article Swipe
QmcFort is an open-source software package for performing Auxiliary-Field Quantum Monte Carlo (AFQMC) calculations. Written in modern Fortran, it is designed for high-accuracy electronic structure simulations and achieves near-peak performance on modern CPU architectures. QmcFort provides robust implementations of phaseless and free-projection AFQMC, as well as the alternative constraints. It supports both the local energy and hybrid energy formalisms, and offers several propagators for controlling time-step errors. In addition, non-orthogonal configuration interaction (NOCI) selection algorithm based on the AFQMC random walk enables systematic improvement of the AFQMC trial wave function. While primarily focused on AFQMC, QmcFort also implements: Evaluation of Gaussian-type orbital (GTO) integrals using the McMurchie-Davidson scheme Hartree-Fock mean-field theory (RHF, UHF, ROHF) Second-order Møller–Plesset perturbation theory (MP2)
Related Topics
Concepts
Quantum Monte Carlo
Monte Carlo method
Computer science
Perturbation theory (quantum mechanics)
Propagator
Fortran
Statistical physics
Scheme (mathematics)
Computational science
Implementation
Quantum
Wave function
Hybrid Monte Carlo
Energy (signal processing)
Monte Carlo molecular modeling
Software
Algorithm
Monte Carlo method in statistical physics
Monte Carlo integration
Free energy perturbation
Quasi-Monte Carlo method
Software implementation
Subroutine
Physics
Perturbation (astronomy)
Theoretical computer science
Selection (genetic algorithm)
Dynamic Monte Carlo method
Applied mathematics
Quantum computer
Metadata
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- other
- Landing Page
- https://doi.org/10.5281/zenodo.17702833
- OA Status
- green
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- https://openalex.org/W7106504628
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W7106504628Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.5281/zenodo.17702833Digital Object Identifier
- Title
-
Quantum Monte Carlo with Fortran (QmcFort)Work title
- Type
-
otherOpenAlex work type
- Publication year
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2025Year of publication
- Publication date
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2025-11-24Full publication date if available
- Authors
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zoransukurma95List of authors in order
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https://doi.org/10.5281/zenodo.17702833Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
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https://doi.org/10.5281/zenodo.17702833Direct OA link when available
- Concepts
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Quantum Monte Carlo, Monte Carlo method, Computer science, Perturbation theory (quantum mechanics), Propagator, Fortran, Statistical physics, Scheme (mathematics), Computational science, Implementation, Quantum, Wave function, Hybrid Monte Carlo, Energy (signal processing), Monte Carlo molecular modeling, Software, Algorithm, Monte Carlo method in statistical physics, Monte Carlo integration, Free energy perturbation, Quasi-Monte Carlo method, Software implementation, Subroutine, Physics, Perturbation (astronomy), Theoretical computer science, Selection (genetic algorithm), Dynamic Monte Carlo method, Applied mathematics, Quantum computerTop concepts (fields/topics) attached by OpenAlex
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0Total citation count in OpenAlex
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