66 citations · 232 across the 12 of their papers we have counts for
14 papers
High-Harmonic Generation Probes Quantum Nuclear Fluctuations in Liquid Water
George Trenins, Nicolas Tancogne-Dejean, Angana Mondal +5
Nuclear quantum effects are essential for an accurate description of the hydrogen-bonded structure of liquid water, yet their spectroscopic signatures can be subtle and difficult t…
Uniform instanton theory for bridge-mediated nonadiabatic tunneling
Imaad M. Ansari, George Trenins, Jeremy O. Richardson
Instanton theory provides a semiclassical approximation to nonadiabatic rate constants within a path-integral framework and captures nuclear quantum effects such as tunneling and z…
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…
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…
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…
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 (…
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…
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…
Exact tunneling splittings from symmetrized path integrals
George Trenins, Lars Meuser, Hannah Bertschi +3
We develop a new simulation technique based on path-integral molecular dynamics for calculating ground-state tunneling splitting patterns from ratios of symmetrized partition funct…
Improved torque estimator for condensed-phase quasicentroid molecular dynamics
George Trenins, Christopher Haggard, Stuart C. Althorpe
We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase sys…
Nonadiabatic instanton rate theory beyond the golden-rule limit
George Trenins, Jeremy O. Richardson
Fermi's golden rule describes the leading-order behaviour of the reaction rate as a function of the diabatic coupling. Its asymptotic limit is the semiclass…
Testing the quasicentroid molecular dynamics method on gas-phase ammonia
Christopher Haggard, Vijay Ganesh Sadhasivam, George Trenins +1
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and…
Path-integral dynamics of water using curvilinear centroids
George Trenins, Michael J. Willatt, Stuart C. Althorpe
We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than cartesian,…
Mean-field Matsubara dynamics: Analysis of path-integral curvature effects in rovibrational spectra
George Trenins, Stuart C. Althorpe
It was shown recently that smooth and continuous "Matsubara" phase-space loops follow a quantum-Boltzmann-conserving classical dynamics when decoupled from non-smooth distributions…