Analytical evaluations of the path integral Monte Carlo thermodynamic and Hamiltonian energies for the harmonic oscillator.
| Autor: | Chin SA; Department of Physics and Astronomy, Texas A&M University, College Station, Texas 77843, USA. |
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| Jazyk: | angličtina |
| Zdroj: | The Journal of chemical physics [J Chem Phys] 2023 Dec 28; Vol. 159 (24). |
| DOI: | 10.1063/5.0181447 |
| Abstrakt: | 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. (© 2023 Author(s). Published under an exclusive license by AIP Publishing.) |
| Databáze: | MEDLINE |
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