Path Integral Monte Carlo in the Angular Momentum Basis for a Chain of Planar Rotors
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arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917029980667904 |
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| author | de Oliveira, Estêvão Moeed, Muhammad Shaeer Roy, Pierre-Nicholas |
| author_facet | de Oliveira, Estêvão Moeed, Muhammad Shaeer Roy, Pierre-Nicholas |
| contents | We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without having to break the paths. The discrete nature of the momentum basis also allows the use of rejection-free Gibbs sampling techniques. To illustrate the method, we study the collective behavior of $N$ confined planar rotors with dipole-dipole interactions, a system known to exhibit a quantum phase transition from a disordered to an ordered state at zero temperature. Ground state properties are obtained using the Path Integral Ground State (PIGS) method. We propose a Bond-Hamiltonian decomposition for the high temperature density matrix factorization of the imaginary time propagator. We show that \textit{cluster-loop} type moves are necessary to overcome ergodicity issues and to achieve efficient Markov Chain updates. Ground state energies and angular momentum properties are computed and compared with Density Matrix Renormalization Group (DMRG) benchmark results. In particular, the derivative of the kinetic energy with respect to the interaction strength estimator is presented as a successful order parameter for the detection of the quantum phase transition. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_14977 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Path Integral Monte Carlo in the Angular Momentum Basis for a Chain of Planar Rotors de Oliveira, Estêvão Moeed, Muhammad Shaeer Roy, Pierre-Nicholas Chemical Physics Mesoscale and Nanoscale Physics Statistical Mechanics Atomic and Molecular Clusters We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without having to break the paths. The discrete nature of the momentum basis also allows the use of rejection-free Gibbs sampling techniques. To illustrate the method, we study the collective behavior of $N$ confined planar rotors with dipole-dipole interactions, a system known to exhibit a quantum phase transition from a disordered to an ordered state at zero temperature. Ground state properties are obtained using the Path Integral Ground State (PIGS) method. We propose a Bond-Hamiltonian decomposition for the high temperature density matrix factorization of the imaginary time propagator. We show that \textit{cluster-loop} type moves are necessary to overcome ergodicity issues and to achieve efficient Markov Chain updates. Ground state energies and angular momentum properties are computed and compared with Density Matrix Renormalization Group (DMRG) benchmark results. In particular, the derivative of the kinetic energy with respect to the interaction strength estimator is presented as a successful order parameter for the detection of the quantum phase transition. |
| title | Path Integral Monte Carlo in the Angular Momentum Basis for a Chain of Planar Rotors |
| topic | Chemical Physics Mesoscale and Nanoscale Physics Statistical Mechanics Atomic and Molecular Clusters |
| url | https://arxiv.org/abs/2506.14977 |