Abstract
In a recent paper, Lucco Castello etal. [arXiv:2107.03537] performed systematic extractions of classical one-component plasma bridge functions from molecular dynamics simulations and provided an accurate parametrization that was incorporated in their isomorph-based empirically modified hypernetted chain approach for Yukawa one-component plasmas. Here the extraction technique and parametrization strategy are described in detail, while the deficiencies of earlier efforts are discussed. The structural and thermodynamic predictions of the updated version of the integral equationtheory approach are compared with extensive available simulation results revealing a truly unprecedented level of accuracy in the entire dense liquid region of the Yukawa phase diagram.
Highlights
The physics of liquid state many-body systems that are composed of charged particles has evolved to a significant area of modern statistical mechanics
Yukawa one-component plasmas (YOCP) are model systems that consist of classical point particles which are immersed in a charge neutralizing background
A comprehensive benchmarking with available computer simulations of dense YOCP liquids has revealed that this version of the isomorph-based empirically modified hypernetted chain (IEMHNC) approach has a remarkable accuracy with predictions of structural properties within 2% inside the first coordination cell and predictions of thermodynamic properties within 0.5% [31,52]
Summary
The physics of liquid state many-body systems that are composed of charged particles has evolved to a significant area of modern statistical mechanics. In a recent Letter [30], we computed the bridge functions of classical one-component plasmas at 17 thermodynamic states, spanning the whole dense liquid region, by utilizing radial distribution functions extracted from accurate standard canonical MD simulations in combination with cavity distribution functions extracted from long specially designed canonical MD simulations featuring tagged particle pairs. With this input, we constructed a very accurate closed-form bridge function parametrization that covers the full nontrivial range. A systematic comparison is carried out with the original version and with available simulations in terms of radial distribution functions and excess internal energies
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