Recherche

Afficher tous les résultats pour

Accueil

Personne

Sara Bonella

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (34)

Page 2 sur 2

OSSCAR, an open platform for collaborative development of computational tools for education in science

Giovanni Pizzi, Sara Bonella, Dou Du

In this paper we present the Open Software Services for Classrooms and Research (OSSCAR) platform. OSSCAR provides an open collaborative environment to develop and access educational resources in the form of web applications, for which various deployment m ...

ELSEVIER2023

Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Sara Bonella, Alessandro Coretti

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for system ...

2021

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Sara Bonella, Alessandro Coretti

In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical ...

2020

Time-reversal symmetry for systems in a constant external magnetic field

Sara Bonella, Alessandro Coretti

The time-reversal properties of charged systems in a constant external magnetic field are reconsidered in this paper. We show that the evolution equations of the system are invariant under a new symmetry operation that implies a new signature property for ...

Amer Physical Soc2017

Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling

Sara Bonella

The performance of different approximate algorithms for computing anharmonic features in vibrational spectra is analyzed and compared on model and more realistic systems that present relevant nuclear quantum effects. The methods considered combine approxim ...

2021

Continuum mechanics from molecular dynamics via adiabatic time and length scale separation

Sara Bonella

We show how to construct, by exploiting adiabatic time and length scale separation between atomistic and continuum mechanics, a multiscale scheme for continuum dynamics free from macroscopic constitutive modeling. To do so, we introduce a new set of degree ...

2023

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Johannes Pieter Bergsma, Nicola Marzari, Giovanni Pizzi, Sara Bonella, Kristjan Eimre, Jusong Yu

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. ...

Royal Soc Chemistry2024

Probabilistic Derivation of Spatiotemporal Correlation Functions in the Hydrodynamic Limit

Sara Bonella

In this paper, we use probability theory to prove in suitable conditions the equivalence of equilibrium time correlation functions of microscopic density fields with the time correlation functions of local macroscopic density fields evolved by hydrodynamic ...

Amer Chemical Soc2016

Communication: Constrained molecular dynamics for polarizable models

Sara Bonella, Alessandro Coretti

A new algorithm to solve numerically the evolution of empirical shell models of polarizable systems is presented. It employs constrained molecular dynamics to satisfy exactly, at each time step, the crucial condition that the gradient of the potential with ...

2018

On the establishment of thermal diffusion in binary Lennard-Jones liquids

Sara Bonella

The establishment of thermal diffusion in an Ar-Kr Lennard-Jones mixture is investigated via dynamical non equilibrium molecular dynamics [G. Ciccotti, G. Jacucci, Phys. Rev. Lett. 35, 789 (1975)]. We observe, in particular, the evolution of the density an ...

Springer Heidelberg2016

Fluctuation relations for systems in a constant magnetic field

Sara Bonella, Alessandro Coretti

The validity of the fluctuation relations (FRs) for systems in a constant magnetic field is investigated. Recently introduced time-reversal symmetries that hold in the presence of static electric and magnetic fields and of deterministic thermostats are use ...

2020

Local control theory for superconducting qubits

Ivano Tavernelli, Sara Bonella

In this work, we develop a method to design control pulses for fixed-frequency superconducting qubits coupled via tunable couplers based on local control theory, an approach commonly employed to steer chemical reactions. Local control theory provides an al ...

AMER PHYSICAL SOC2019

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Andrea Cavalli, Sara Bonella, Taylor James Baird

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

SAGE PUBLICATIONS LTD2025

Giovanni Ciccotti: a Renaissance physicist

Sara Bonella

Taylor & Francis2025