Publications by Elisa Liberatore

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3

Ursula Röthlisberger, Negar Ashari Astani, Elisa Liberatore, Ariadni Boziki, Pablo Jonas Baudin

Transient absorption spectra (TAS) of lead halide perovskites can provide important insights into the nature of the photoexcited state dynamics of this prototypical class of materials. Here, we perform ground and excited state molecular dynamics (MD) simul ...

WILEY2022

A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations

Ursula Röthlisberger, Rocco Meli, Elisa Liberatore

2018

Nonadiabatic effects in electronic and nuclear dynamics

Majed Chergui, Ursula Röthlisberger, Jiri Vanicek, Aurélien Kevin Fabrice Patoz, Tomas Zimmermann, Elisa Liberatore, Nicholas John Browning, Martin Peter Bircher

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...

2017

Photoemission and photoionization time delays and rates

Majed Chergui, Ursula Röthlisberger, Christopher Alexander Arrell, Elisa Liberatore

2017

Charge migration and charge transfer in molecular systems

Jacques-Edouard Moser, Majed Chergui, Joël Teuscher, Ursula Röthlisberger, Christopher Alexander Arrell, Andrea Cannizzo, Pablo Lopez Tarifa, Natalie Renuka Banerji, Elisa Liberatore

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

2017

Ultrafast Relaxation Dynamics of the Ethylene Cation C

Ursula Röthlisberger, Lamia Kasmi, Pablo Lopez Tarifa, Elisa Liberatore

We present a combined experimental and computational study of the relaxation dynamics of the ethylene cation. In the experiment, we apply an extreme-ultraviolet-pump/infrared-probe scheme that permits us to resolve time scales on the order of 10 fs. The ph ...

2016

Molecular-Atomic Transition along the Deuterium Hugoniot Curve with Coupled Electron-Ion Monte Carlo Simulations

Elisa Liberatore

We have performed simulations of the principal deuterium Hugoniot curve using coupled electron-ion Monte Carlo calculations. Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the Hugoniot, ...

Amer Physical Soc2015

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer, Elisa Liberatore

The parameterisation of accurate and transferable repulsive potentials is a key ingredient for the self-consistent-charge density functional tight-binding method (SCC-DFTB). In the conventional parameterisation scheme the balanced description of different ...

Taylor & Francis2013