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Quantum Molecular Dynamics

2026/02/06 by Riccardo Fantoni · 1 voice
Physics and Astronomy · Chemistry · #Quantum, superfluid, helium dynamics #Quantum many-body systems #Advanced Physical and Chemical Molecular Interactions

paper · pdf · doi:10.3390/quantum8010012

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.

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