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Analytical evaluations of the Path Integral Monte Carlo thermodynamic and Hamiltonian energies for the harmonic oscillator

Authors :
Chin, Siu A.
Publication Year :
2024

Abstract

By use of the recently derived $universal$ discrete imaginary-time propagator of the harmonic oscillator, both thermodynamic and Hamiltonian energies can be given analytically, and evaluated numerically at each imaginary time step, for $any$ short-time propagator. This work shows that, using only currently known short-time propagators, the Hamiltonian energy can be optimized to the twelfth order, converging to the ground state energy of the harmonic oscillator in as few as three beads. This study makes it absolutely clear that the widely used second-order primitive approximation propagator, when used in computing the thermodynamic energy, converges extremely slowly with increasing number of beads.<br />Comment: 23 pages with 9 figures

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2406.20039
Document Type :
Working Paper