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Kast SM, Tomazic D. Communication: An exact bound on the bridge function in integral equation theories. J Chem Phys. 2012;137(17):171102doi: 10.1063/1.4766465.
Kast, S. M., & Tomazic, D. (2012). Communication: An exact bound on the bridge function in integral equation theories. The Journal of chemical physics, 137(17), 171102. https://doi.org/10.1063/1.4766465
Kast, Stefan M, and Tomazic, Daniel. "Communication: An exact bound on the bridge function in integral equation theories." The Journal of chemical physics vol. 137,17 (2012): 171102. doi: https://doi.org/10.1063/1.4766465
Kast SM, Tomazic D. Communication: An exact bound on the bridge function in integral equation theories. J Chem Phys. 2012 Nov 07;137(17):171102. doi: 10.1063/1.4766465. PMID: 23145709.
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J Chem Phys. 2012 Nov 07;137(17):171102. doi: 10.1063/1.4766465.

Communication: An exact bound on the bridge function in integral equation theories.

The Journal of chemical physics

Stefan M Kast, Daniel Tomazic

Affiliations

  1. Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Straße 6, 44227 Dortmund, Germany. [email protected]

PMID: 23145709 DOI: 10.1063/1.4766465

Abstract

We show that the formal solution of the general closure relation occurring in Ornstein-Zernike-type integral equation theories in terms of the Lambert W function leads to an exact relation between the bridge function and correlation functions, most notably to an inequality that bounds possible bridge values. The analytical results are illustrated on the example of the Lennard-Jones fluid for which the exact bridge function is known from computer simulations under various conditions. The inequality has consequences for the development of bridge function models and rationalizes numerical convergence issues.

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