Publications related to Dynamical billiards

Searching for the Thinnest Metallic Wire

One-dimensional materials have gained much attention in the last decades: from carbon nanotubes to ultrathin nanowires to few-atom atomic chains, these can all display unique electronic properties and great potential for next-generation applications. Exfol ...

Amer Chemical Soc2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Stochastic pairwise preference convergence in Bayesian agents

Max-Olivier Hongler

Beliefs inform the behaviour of forward-thinking agents in complex environments. Recently, sequential Bayesian inference has emerged as a mechanism to study belief formation among agents adapting to dynamical conditions. However, we lack critical theory to ...

2024

Higher-order organization of multivariate time series

Enrico Amico, Andrea Santoro

Time series analysis has proven to be a powerful method to characterize several phenomena in biology, neuroscience and economics, and to understand some of their underlying dynamical features. Several methods have been proposed for the analysis of multivar ...

NATURE PORTFOLIO2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

A weakly nonlinear amplitude equation approach to the bypass transition in the two-dimensional Lamb–Oseen vortex

François Gallaire, Yves-Marie François Ducimetière

We analytically derive an amplitude equation for the weakly nonlinear evolution of the linearly most amplified response of a non-normal dynamical system. The development generalizes the method proposed in Ducimetière et al. (J. Fluid Mech., vol. 947, 2022, ...

Cambridge University Press2023

Low-Temperature Dynamics of Water Confined in Unidirectional Hydrophilic Zeolite Nanopores

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

The dynamical properties of water molecules confinedin the unidirectionalhydrophilic nanopores of AlPO4-54 are investigated withquasi-elastic neutron scattering as a function of temperature downto 118 K. AlPO4-54 has among the largest pores known foralumin ...

AMER CHEMICAL SOC2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Weak nonlinearity for strong non-normality

François Gallaire, Edouard Boujo, Yves-Marie François Ducimetière

We propose a theoretical approach to derive amplitude equations governing the weakly nonlinear evolution of non-normal dynamical systems, when they experience transient growth or respond to harmonic forcing. This approach reconciles the non-modal nature of ...

Cambridge University Press2022

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

Livia Eleonora Bove Kado, Umbertoluca Ranieri, Maria Rescigno

We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

AIP Publishing2022

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

Dynamical properties of a driven dissipative dimerized S=1/2 chain

Bruce Normand

We consider the dynamical properties of a gapped quantum spin system coupled to the electric field of a laser, which drives the resonant excitation of specific phonon modes that modulate the magnetic interactions. We deduce the quantum master equations gov ...

2021

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?

John Maddocks, Daiva Petkeviciute, Rahul Sharma, Marco Pasi, Paolo Carloni

The structure of B-DNA, the physiological form of the DNA molecule, has been a central topic in biology, chemistry and physics. Far from uniform and rigid, the double helix was revealed as a flexible and structurally polymorphic molecule. Conformational ch ...

Springernature2021

Structure-Preserving Reduced Basis Methods For Poisson Systems

Jan Sickmann Hesthaven, Cecilia Pagliantini

We develop structure-preserving reduced basis methods for a large class of nondissipative problems by resorting to their formulation as Hamiltonian dynamical systems. With this perspective, the phase space is naturally endowed with a Poisson manifold struc ...

AMER MATHEMATICAL SOC2021

OPF-based under frequency load shedding predicting the dynamic frequency trajectory

Mario Paolone, Asja Derviskadic, Guglielmo Frigo, Yihui Zuo, Quentin Walger

The paper describes a centralized Under Frequency Load Shedding (UFLS) method, where load shedding decisions are based on the solution of an optimization problem. The proposed approach anticipates the evolution of the grid frequency trajectory by means of ...

Elsevier2020

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Mirjana Dimitrievska, Wei Zhou

MCB11H12 (M: Li, Na) dodecahydro-monocarba-closo-dodecaborate salt compounds are known to have stellar superionic Li+ and Na+ conductivities in their high-temperature disordered phases, making them potentially appealing electrolytes in all-solid-state batt ...

AMER CHEMICAL SOC2020

The static and dynamic structural heterogeneities of B-DNA: extending Calladine-Dickerson rules

John Maddocks, Daiva Petkeviciute, Alessandro Samuele Patelli, Marco Pasi

We present a multi-laboratory effort to describe the structural and dynamical properties of duplex B-DNA under physiological conditions. By processing a large amount of atomistic molecular dynamics simulations, we determine the sequence-dependent structura ...

Oxford University Press (OUP)2019

Experimenting with knots

Giovanni Dietler

Knots are interesting objects to experiment since their topological properties are combined with mechanical properties, fluid mechanics or dynamical properties like unknotting under the excitation of the thermal energy. Knots play also a role in biology be ...

SPRINGER HEIDELBERG2019

Machine learning for fast and reliable solution of time-dependent differential equations

Alfio Quarteroni, Francesco Regazzoni

We propose a data-driven Model Order Reduction (MOR) technique, based on Artificial Neural Networks (ANNs), applicable to dynamical systems arising from Ordinary Differential Equations (ODEs) or time-dependent Partial Differential Equations (PDEs). Unlike ...

2019