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SmoQyDQMC.jl: A flexible implementation of determinant quantum Monte Carlo for Hubbard and electron-phonon interactions

Benjamin Cohen-Stead, Sohan Malkaruge Costa, James D. Neuhaus, Andy Tanjaroon Ly, Yutan Zhang +3 morePublished May 28, 2024
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Abstract

Domain fit: Niche / domain-specific · No strong AI-core implementation/artifact signals were detected from current providers.

We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm. SmoQyDQMC.jl supports generalized tight-binding Hamiltonians with on-site Hubbard and generalized electron-phonon ( e <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>e</mml:mi> </mml:math> -ph) interactions, including non-linear e <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mi>e</mml:mi> </mml:math> -ph coupling and anharmonic lattice potentials. Our implementation uses hybrid Monte Carlo methods with exact forces for sampling the phonon fields, enabling efficient simulation of low-energy phonon branches, including acoustic phonons. The SmoQyDQMC.jl package also uses a flexible scripting interface, allowing users to adapt it to different workflows and interface with other software packages in the Julia ecosystem. The code for this package can be downloaded from our GitHub repository at https://github.com/SmoQySuite/SmoQyDQMC.jl or installed using the Julia package manager. The online documentation, including examples, can be obtained from our document page at https://smoqysuite.github.io/SmoQyDQMC.jl/stable/.

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We introduce the SmoQyDQMC.jl package, a Julia implementation of the determinant quantum Monte Carlo algorithm.

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Research context

17

Citations

142

References

Tasks

Phonon, Computer science, Quantum Monte Carlo, Monte Carlo method, Python (programming language), Anharmonicity, Lattice (music), Interface (matter)

Methods

Algorithm

Domains

Physics, Statistical physics, Physics and Astronomy, Condensed Matter Physics

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Phonon Computer science Quantum Monte Carlo Monte Carlo method Python (programming language) Anharmonicity