8 citations · 8 across the 1 of their papers we have counts for
6 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
Jorge Castro, George Trenins, Venkat Kapil +1
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows u…
Attosecond-resolved probing of recolliding electron wave packets in liquids and aqueous solutions
Angana Mondal, Nicolas Tancogne-Dejean, George Trenins +8
High-harmonic spectroscopy (HHS) in liquids promises real-time access to ultrafast electronic dynamics in the native environment of chemical and biological processes. While electro…
Picocavity-Enhanced Raman Spectroscopy of Physisorbed H and D Molecules
Akitoshi Shiotari, Shuyi Liu, George Trenins +4
We report on tip-enhanced Raman spectroscopy of H2 and D2 molecules physisorbed within a plasmonic picocavity at 10 K. The intense Raman peaks resulting from the rotational and vib…
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 (…
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…