Extraction of atom–atom bridge and direct correlation functions from molecular simulations: A test for ambient water

Autor:	Gennady N. Chuev, I. Vyalov, N. Georgi
Rok vydání:	2013
Předmět:	Correlation Physics Chain (algebraic topology) Computational chemistry Extraction (chemistry) Structure (category theory) General Physics and Astronomy Atom (order theory) Statistical physics Physical and Theoretical Chemistry Type (model theory) Bridge (interpersonal) Integral equation
Zdroj:	Chemical Physics Letters. :175-178
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2013.01.052
Popis:	We compute partial structure factors for SPC/E water under ambient conditions, using radial distribution functions derived from simulations and employing finite-size corrections. We calculate atom–atom direct correlation functions by an inverse solution to reference interaction site model integral equations with account of long-range asymptotics of the functions as additional constraints. We split the short- and long-range contributions to the direct functions in the Ewald type manner. Finally we reconstruct atom–atom bridge functions. The obtained direct correlation functions are compared with the data obtained by the hypernetted chain approximation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a74aadc1392131397f19e2ef52d5ce73 https://doi.org/10.1016/j.cplett.2013.01.052 Zobrazit plný text záznamu Full Text from ScienceDirect