Quantum Molecular Dynamics

We formulate a new quantum many-body simulation method for a general quantum fluid at any given temperature. Unlike the path integral Monte Carlo method, our method evolves, in imaginary time, the density matrix from its initial delta function condition to its final thermal form in an amount of time equal to the inverse temperature. It does this with a molecular dynamics scheme applied to a classical Hamiltonian that has the same functional form as the one for the quantum mechanical Hamiltonian according to the properties of the continuous representation of John R. Klauder. We then end up with the thermal density matrix, which can be used to extract thermal averages of observables using the Monte Carlo method equally well in any statistics.

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Publication Details

Journal
Quantum Reports
Published
2026-02-06
DOI
https://doi.org/10.3390/quantum8010012
Primary Topic
Quantum, superfluid, helium dynamics
Type
article
Field-Weighted Citation Impact
0.00
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article

Quantum Molecular Dynamics

Riccardo Fantoni
Quantum Reports
Quantum, superfluid, helium dynamics
article

Quantum Molecular Dynamics

Riccardo Fantoni
article en

Abstract

We formulate a new quantum many-body simulation method for a general quantum fluid at any given temperature. Unlike the path integral Monte Carlo method, our method evolves, in imaginary time, the density matrix from its initial delta function condition to its final thermal form in an amount of time equal to the inverse temperature. It does this with a molecular dynamics scheme applied to a classical Hamiltonian that has the same functional form as the one for the quantum mechanical Hamiltonian according to the properties of the continuous representation of John R. Klauder. We then end up with the thermal density matrix, which can be used to extract thermal averages of observables using the Monte Carlo method equally well in any statistics.

Quantum ReportsVol. 8(1)
University of Trieste (IT)
Openalex Percentile: Top 64%
Quantum, superfluid, helium dynamics
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