Preprint
Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
ArXiv.org
08/13/2021
Abstract
The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact N-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC method (IP-DMQMC) which overcomes the limitation of only sampling one inverse temperature point at a time. At the target inverse temperature, instead of ending the simulation, we incorporate a change of picture away from the interaction picture. The result is a propagator that is a piecewise function, which uses the interaction picture in the first phase of a simulation, followed by the application of the Bloch equation once the target inverse temperature is reached. We find that the performance of this method is similar to or better than the DMQMC and IP-DMQMC algorithms in a variety of molecular test systems.
Details
- Title: Subtitle
- Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
- Creators
- William Van BenschotenJames J Shepherd
- Resource Type
- Preprint
- Publication Details
- ArXiv.org
- ISSN
- 2331-8422
- Language
- English
- Date posted
- 08/13/2021
- Academic Unit
- Chemistry
- Record Identifier
- 9984120580302771
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