Abstract

In several domains of physics, including first principles simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degrees of freedom.

In this talk, a recent and effective formalism to simulate this type of system will be discussed: the Mass-Zero (MaZe) Constrained Dynamics [1]. In MaZe, the minimum condition is imposed as a constraint on the auxiliary variables treated as degrees of freedom of zero inertia driven by the physical system. The method is formulated in the Lagrangian framework, enabling the properties of the approach to emerge naturally from a fully consistent dynamical and statistical viewpoint [2] and avoid some of the limitation of alternative methods while preserving high numerical efficiency.

MaZe has been adapted to address several relevant problems, including first principles molecular dynamics based on orbital-free density functional theory [3] and classical polarizable models [4], and a new approach for evaluating electrostatic interactions. In this seminar, we’ll focus on its use as an engine to simulate classical models of supercapacitors [5].

References:

1. A. Coretti, S. Bonella, G. Ciccotti, “Constrained molecular dynamics for polarizable models”, The Journal of Chemical Physics Communications, 149 (2018) 191102.

2. S. Bonella, A. Coretti, R. Vuilleumier, G. Ciccotti, “Adiabatic motion and statistical mechanics via mass-zero constrained dynamics”, PCCP , 22 (2020) 10775.

3. A. Coretti, T. Baird, R. Vuilleumier, and S. Bonella, “Mass-zero constrained dynamics for simulations based on orbital-free density functional theory “, The Journal of Chemical Physics, 157 (2022) 214110.

4. A. Coretti, L. Scalfi, C. Bacon, B. Rotenberg, R. Vuilleumier, G. Ciccotti, M. Salanne, and S.Bonella, “Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems”, The Journal of Chemical Physics, 152 (2020) 194701.