93 citations · 172 across the 9 of their papers we have counts for
9 papers
Path Integral Methods in Atomistic Modelling: An Introduction
Michele Ceriotti, David E. Manolopoulos, Thomas E. Markland +1
This book provides an introduction to path integral methods and their application to modeling atomistic processes. The book covers both the foundational theory and recently develop…
Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
Krystof Brezina, Yair Litman, Mariana Rossi
Tip-enhanced Raman spectroscopy (TERS) is a powerful method for imaging vibrational motion and chemically characterizing surface-bound systems. Theoretical simulations of TERS imag…
Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects
Lucas T. S. de Miranda, Márcio S. Gomes-Filho, Mariana Rossi +2
Hexagonal ice (), the most common structure of ice, displays a variety of fascinating properties. Despite major efforts, a theoretical description of all its properties i…
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
Mariana Rossi, Kevin Rossi, Alan M. Lewis +2
A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symme…
Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction
George Trenins, Mariana Rossi
We address the challenge of incorporating non-Markovian electronic friction effects in quantum-mechanical approximations of dynamical observables. A generalized Langevin equation (…
Quantum rates in dissipative systems with spatially varying friction
Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo +3
We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quan…
i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
Yair Litman, Venkat Kapil, Yotam M. Y. Feldman +13
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the…
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
Matheus Jacobs, Karen Fidanyan, Mariana Rossi +1
Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of dif…
Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals
Nathaniel Raimbault, Andrea Grisafi, Michele Ceriotti +1
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecul…