Impurity Rydberg states as probes of local dynamics in the condensed phase
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Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...
A new district energy network has been developed by using CO2 as a heat transfer fluid. Only two pipes are required by the network, thus allowing the recovery of waste heat from the cooling users to be valorized by the heating users. Understanding and pred ...
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities ...
The use of low-dimensional dynamical systems as reduced models for plasma dynamics is useful as solving an initial value problem requires much less computational resources than fluid simulations. We utilize a data-driven modeling approach to identify a red ...
In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics ...
Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...
Transport properties of particles in confining geometries show very specific characteristics as lateral drift, oscillatory movement between lateral walls or the deformation of flexible fibers. These dynamics result from viscous friction with transversal an ...
Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...
The main goal of this project is by using MPM which is in continuum formulation to reproduce the wear mechanism in larger scale simulation which is performed in atomistic scale by Professor Jean-François Molinari. Then, having experience and getting inform ...