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SUMMARY:A tour of the MaZe for classical modeling of supercapacitors - Sar
 a Bonella\, EPFL
DTSTART:20241111T140000Z
DTEND:20241111T143000Z
UID:TALK222880@talks.cam.ac.uk
CONTACT:Kang Wang
DESCRIPTION:In several domains of physics\, including first principles sim
 ulations and classical models for polarizable systems\, the minimization o
 f an energy function with respect to a set of auxiliary variables must be 
 performed to define the dynamics of physical degrees of freedom. \n\nIn th
 is 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 varia
 bles treated as degrees of freedom of zero inertia driven by the physical 
 system. The method is formulated in the Lagrangian framework\, enabling th
 e properties of the approach to emerge naturally from a fully consistent d
 ynamical and statistical viewpoint [2] and avoid some of the limitation of
  alternative methods while preserving high numerical efficiency.\n\nMaZe h
 as been adapted to address several relevant problems\, including first pri
 nciples molecular dynamics based on orbital-free density functional theory
  [3] and classical polarizable models [4]\, and a new approach for evaluat
 ing electrostatic interactions. In this seminar\, we’ll focus on its use
  as an engine to simulate classical models of supercapacitors [5].\n\n\nRe
 ferences:\n\n1. A. Coretti\, S. Bonella\, G. Ciccotti\, “Constrained mol
 ecular dynamics for polarizable models”\, The Journal of Chemical Physic
 s Communications\, 149 (2018) 191102.\n\n2. S. Bonella\, A. Coretti\, R. V
 uilleumier\, G. Ciccotti\, “Adiabatic motion and statistical mechanics v
 ia mass-zero constrained dynamics”\, PCCP\, 22 (2020) 10775.\n\n3. A. Co
 retti\, T. Baird\, R. Vuilleumier\, and S. Bonella\, “Mass-zero constrai
 ned dynamics for simulations based on orbital-free density functional theo
 ry “\, The Journal of Chemical Physics\, 157 (2022) 214110.\n\n4. A. Cor
 etti\, 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.\n\n
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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