Predicting vapor liquid equilibria using density functional theory: a case study of argon

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Predicting vapor liquid equilibria using density functional theory: a case study of argon

Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functi...

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Bibliographic Details
Main Authors:	Goel, Himanshu, Ling, Sanliang, Ellis, Breanna Nicole, Taconi, Anna, Slater, Ben, Rai, Neeraj
Format:	Article
Published:	American Institute of Physics 2018
Subjects:	Density functional theory; Vapor liquid equilibria; Dispersion interactions; First principles Monte Carlo; Liquid structure
Online Access:	https://eprints.nottingham.ac.uk/52407/

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