Highly optimized fourth-order short-time approximation for path integrals

Article Abstract:

A fourth-order short-time approximation is derived for use in imaginary-time path-integral simulations and the short-time approximation converges for all continuous and bounded-from-below potentials, attains quartic order of convergence for sufficiently smooth potentials, and utilizes statistically independent random variables for its construction. These properties recommend the approximation as a natural replacement of the trapezoidal Trotter-Suzuki approximation for physical systems with continuous distributions.

Analysis, Approximation theory, Approximation, Integrals, Path, Path integrals

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On the efficiency of exchange in parallel tempering Monte Carlo simulations

Article Abstract:

The concept of effective fraction, defined as the expected probability that a configuration from the lowest index replica successfully reaches the highest index replica during a replica exchange Monte Carlo simulation, is introduced. The effective fraction is utilized for the study of the efficiency of a popular swapping scheme in the context of parallel tempering in the canonical ensemble.

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Molecular ordering and structure of quasi-spherical solutes by liquid crystal NMR and Monte Carlo simulations: The case of norbornadiene

Article Abstract:

Norbornadiene dissolved in three different nematic mesophases are studied by liquid crystal NMR, to contribute to a better understanding of the influence of solvents on the solute's ordering and structure. The ordering is compared with that calculated using a Monte Carlo numerical simulation.

Nuclear magnetic resonance spectroscopy

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