Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model.

Abstract:

:A powerful way to deal with a complex system is to build a coarse-grained model capable of catching its main physical features, while being computationally affordable. Inevitably, such coarse-grained models introduce a set of phenomenological parameters, which are often not easily deducible from the underlying atomistic system. We present a unique approach to the calculation of these parameters, based on the recently introduced variationally enhanced sampling method. It allows us to obtain the parameters from atomistic simulations, providing thus a direct connection between the microscopic and the mesoscopic scale. The coarse-grained model we consider is that of Ginzburg-Landau, valid around a second-order critical point. In particular, we use it to describe a Lennard-Jones fluid in the region close to the liquid-vapor critical point. The procedure is general and can be adapted to other coarse-grained models.

authors

Invernizzi M,Valsson O,Parrinello M

doi

10.1073/pnas.1618455114

subject

Has Abstract

pub_date

2017-03-28 00:00:00

pages

3370-3374

issue

13

eissn

0027-8424

issn

1091-6490

pii

1618455114

journal_volume

114

pub_type

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