699 citations · 775 across the 12 of their papers we have counts for
12 papers
Orbital distortion and parabolic channel effects transform minima in molecular ionization probabilities into maxima
Imam S. Wahyutama, Denawakage D. Jayasinghe, Francois Mauger +2
In the tunneling regime and at sufficiently low field amplitudes, the shape of orientation-dependent molecular ionization rate curves usually resembles the shape of the ionized orb…
Quantitative comparison of TDDFT-calculated HHG yields in ring-shaped organic molecules
Stephanie N. Armond, Kyle A. Hamer, Ravi Bhardwaj +4
We compare the high-harmonic-generation (HHG) yield driven by a mid-infrared laser in three organic ring-shaped molecules, calculated using time-dependent density-functional theory…
Strong-field ionization with few-cycle, mid-infrared laser pulses induces a localized ionization followed by long-lasting charge migration in halogenated organic molecules
Kyle A. Hamer, Francois Mauger, Kenneth Lopata +2
We show that applying a few-femtosecond mid-infrared laser pulse parallel to the backbone of a halogenated, conjugated organic molecule induces localized ionization followed by lon…
All-Electron Molecular Tunnel Ionization Based on the Weak-Field Asymptotic Theory in the Integral Representation
Imam S. Wahyutama, Denawakage D. Jayasinghe, Francois Mauger +2
Tunnel ionization (TI) underlies many important ultrafast processes, such as high-harmonic generation and strong-field ionization. Among the existing theories for TI, many-electron…
Tracking Charge Migration with Frequency-Matched Strobo-Spectroscopy
Kyle A. Hamer, Aderonke S. Folorunso, Kenneth Lopata +3
We present frequency-matched strobo-spectroscopy (FMSS) of charge migration (CM) in bromobutadiyne, simulated with time-dependent density-functional theory. CM+FMSS is a pump-probe…
Hamiltonian formulation and symplectic split-operator schemes for time-dependent density-functional-theory equations of electron dynamics in molecules
Francois Mauger, Cristel Chandre, Mette B. Gaarde +2
We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description…
All-Electron, Density Functional-Based Method for Angle-Resolved Tunneling Ionization in the Adiabatic Regime
Imam S. Wahyutama, Denawakage D. Jayasinghe, François Mauger +3
We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the dens…
Attochemistry Regulation of Charge Migration
Aderonke S. Folorunso, François Mauger, Kyle A. Hamer +8
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure…
Characterizing Particle-Like Charge Migration Dynamics with High-Harmonic Sideband Spectroscopy
Kyle A. Hamer, Francois Mauger, Aderonke S. Folorunso +5
We introduce high-harmonic sideband spectroscopy (HHSS) and show that it can be a robust probe of attosecond charge migration (CM) in a halogenated carbon-chain molecule. We simula…
Charge Migration Manifests as Attosecond Solitons in Conjugated Organic Molecules
Francois Mauger, Aderonke Folorunso, Kyle Hamer +4
Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before the nuclei have time to move. It typically unfolds on…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Semi-Classical Wavefunction Perspective to High-Harmonic Generation
Francois Mauger, Paul Abanador, Kenneth Lopata +2
We introduce a semi-classical wavefunction (SCWF) model for strong-field physics and attosecond science. When applied to high harmonic generation (HHG), this formalism allows one t…