171 citations · 305 across the 8 of their papers we have counts for
8 papers
Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamics
Vincent Delmas, Alessandro Nardi Nardi, Isabella C. D. Merritt +3
Poor scaling of dynamics simulations with number of dimensions is currently a major limiting factor in the simulation of photochemical processes. In this work, we investigate ways…
Simulating Attochemistry: Which Dynamics Method to Use?
Thierry Tran, Anthony Ferté, Morgane Vacher
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes c…
Ultrafast Nuclear Dynamics in Double-Core Ionized Water Molecules
Iyas Ismail, Ludger Inhester, Tatiana Marchenko +30
Double-core-hole (DCH) states in isolated water and heavy water molecules, resulting from the sequential absorption of two x-ray photons, have been investigated. A comparison of th…
Signature of attochemical quantum interference upon ionization and excitation of an electronic wavepacket in fluoro-benzene
Anthony Ferté, Dane Austin, Allan S. Johnson +4
Ultrashort pulses can excite or ionize molecules and populate coherent electronic wavepackets, inducing complex dynamics. In this work, we simulate the coupled electron-nuclear dyn…
Specific chemical bond relaxation unravelled by analysis of shake-up satellites in the oxygen single site double core hole spectrum of CO
Anthony Ferté, Francis Penent, Jérôme Palaudoux +7
We developed recently [A. Ferté, et al., J. Phys. Chem. Lett. 11, 4359 (2020)] a method to compute single site double core hole (ssDCH or K) spectra. We refer to that method…
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron, Thomas Applencourt, Kevin Gasperich +16
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determina…