A new post-quantization constrained propagator for rigid tops for use in path integral quantum simulations
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4829506
Reference28 articles.
1. Path integral simulations of rotors: theory and applications
2. Ring polymer dynamics in curved spaces
3. A quantum propagator for path-integral simulations of rigid molecules
4. On the origin and convergence of a post-quantization constrained propagator for path integral simulations of rigid bodies
5. Quantum diffusion in liquid water from ring polymer molecular dynamics
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1. Operator Formulation of Feynman Path Centroid Dynamics for Rotations;The Journal of Physical Chemistry A;2024-04-23
2. Re‐weighted random series path integral simulations of molecular clusters: Applications to lithium solvated by a mixed Stockmayer cluster;International Journal of Quantum Chemistry;2019-02-19
3. Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures;The Journal of Chemical Physics;2018-03-14
4. MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo;Computer Physics Communications;2016-07
5. Ring polymer dynamics for rigid tops with an improved integrator;The Journal of Chemical Physics;2014-07-14
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