Analytical evaluations of the path integral Monte Carlo thermodynamic and Hamiltonian energies for the harmonic oscillator.
J Chem Phys
; 159(24)2023 Dec 28.
Article
em En
| MEDLINE
| ID: mdl-38131478
ABSTRACT
By using 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 thermodynamic energy, converges extremely slowly with an increasing number of beads.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
Estados Unidos
País de publicação:
Estados Unidos