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A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals
Anton V Sinitskiy1, Gregory A Voth1
1Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, 5735 S. Ellis Ave., Chicago, Illinois 60637, USA.
The Journal of Chemical Physics
|September 7, 2015
Summary
This study introduces a simplified coarse-graining method for quantum statistical mechanics. It represents quantum particles with fewer classical-like quasiparticles, aiding simulations of complex molecular systems.
Area of Science:
- Computational physics
- Quantum mechanics
- Statistical mechanics
Background:
- Classical statistical mechanics models are limited for systems with significant quantum effects.
- Existing quantum-classical isomorphism requires infinitely many quasiparticles, limiting practical application.
Purpose of the Study:
- To develop a reductionist coarse-graining approach for finite temperature quantum systems.
- To simplify the representation of quantum effects in complex molecular environments.
Main Methods:
- Utilizing coarse-graining methodology to represent quantum particles.
- Developing a model using two classical-like quasiparticles per quantum particle.
- Identifying centroid and observable quasiparticles within the quantum path integral framework.
Main Results:
- A novel representation of one quantum particle using only two classical-like quasiparticles.
- The centroid quasiparticle interacts with the potential energy function.
- The second quasiparticle directly yields quantum mechanical observable averages.
Conclusions:
- This reductionist perspective simplifies quantum statistical mechanics.
- It reveals a direct connection between quantum and classical statistical physics.
- The method facilitates easier simulation of quantum effects in molecular systems.
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