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An iterative Monte Carlo inversion method for the calculation of particle pair potentials from given particle pair correlations is proposed in this paper. The new method, which is best referred to as Iterative Ornstein-Zernike Inversion, represents a generalization and an improvement of the established Iterative Boltzmann Inversion technique [Reith, P{u}tz & M{u}ller-Plathe, J. Comput. Chem. 24, 1624 (2003)]. Our modification of Iterative Boltzmann Inversion consists of replacing the potential of mean force as an approximant for the pair potential with another, generally more accurate approximant that is based on a trial bridge function in the Ornstein-Zernike integral equation formalism. As an input, the new method requires the particle pair correlations both in real space and in the Fourier conjugate wavenumber space. An accelerated iteration method is included in the discussion, by which the required number of iterations can be greatly reduced below that of the simple Picard iteration that underlies most common implementations of Iterative Boltzmann Inversion. Comprehensive tests with various pair potentials show that the new method generally surpasses the Iterative Boltzmann Inversion method in terms of reliability of the numerical solution for the particle pair potential.
This paper continues the investigation of the exponentially repulsive EXP pair-potential system of Paper I with a focus on isomorphs in the low-temperature gas and liquid phases. As expected from the EXP systems strong virial potential-energy correla
The exponentially repulsive EXP pair potential defines a system of particles in terms of which simple liquids quasiuniversality may be explained [A. K. Bacher et al., Nat. Commun. 5, 5424 (2014); J. C. Dyre, J. Phys. Condens. Matter 28, 323001 (2016)
Hubbard ladders are an important stepping stone to the physics of the two-dimensional Hubbard model. While many of their properties are accessible to numerical and analytical techniques, the question of whether weakly hole-doped Hubbard ladders are d
We report on recent results that show that the pair correlation function of systems with exponentially decaying interactions can fail to exhibit Ornstein-Zernike asymptotics at all sufficiently high temperatures and all sufficiently small densities.
We analytically calculate the spatial nonlocal pair correlation function for an interacting uniform 1D Bose gas at finite temperature and propose an experimental method to measure nonlocal correlations. Our results span six different physical realms,