Work

Path-Integral Monte Carlo Worm Algorithm for Bose Systems with Periodic Boundary Conditions

Year: 2022

Type: article

Abstract: We provide a detailed description of the path-integral Monte Carlo worm algorithm used to exactly calculate the thermodynamics of Bose systems in the canonical ensemble. The algorithm is fully consistent with periodic boundary conditions, which are applied to simulate homogeneous phases of bulk systems, and it does not require any limitation in the length of the Monte Carlo moves realizing the sampling of the probability distribution function in the space of path configurations. The result is achieved by adopting a representation of the path coordinates where only the initial point of each path is inside the simulation box, the remaining ones being free to span the entire space. Detailed balance can thereby be ensured for any update of the path configurations without the ambiguity of the selection of the periodic image of the particles involved. We benchmark the algorithm using the non-interacting Bose gas model for which exact results for the partition function at finite number of particles can be derived. Convergence issues and the approach to the thermodynamic limit are also addressed for interacting systems of hard spheres in the regime of high density.

Source: Condensed Matter

DOI: 10.3390/condmat7020030

Authors: Gabriele Spada, Stefano Giorgini, Sebastiano Pilati

Institutions: University of Trento, Università di Camerino, Istituto Nazionale di Fisica Nucleare, Sezione di Perugia

Language: English

Topic: Theoretical and Computational Physics

Subfield: Condensed Matter Physics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,466

Funders: European Commission, Partnership for Advanced Computing in Europe AISBL