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We develop a theoretical and computational approach to deal with systems that involve a disparate range of spatio-temporal scales, such as those comprised of colloidal particles or polymers moving in a fluidic molecular environment. Our…
For the successful implementation of organic electrochemical transistors in neuromorphic computing, bioelectronics, and real-time sensing applications it is essential to understand the factors that influence device switching times. Here we…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
A parameter-free evaluation of the $N - \Delta$ electromagnetic transition form factors is carried out in a light-front constituent quark model, based on $N$ and $\Delta$ eigenstates of a mass operator which reproduces a large set of hadron…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
We derive statistical distributions for the degrees of freedom in wave packet molecular dynamics models. Specifically, a theory is developed for the width distributions of Gaussian wavepackets in both isotropic and anisotropic formulations.…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We investigate a system of dense polyelectrolytes in solution. The Langevin dynamics of the system with linearized hydrodynamics is formulated in the functional integral formalism and a transformation made to collective coordinates. Within…
The coherent interaction between free electrons and optical near-fields enables the active modulation of electron wave packets, a mechanism central to photon-induced near-field electron microscopy (PINEM). While existing theories…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecular dynamics (MD) have largely been limited to reporting…
We report ab initio calculations of the valence electron momentum distribution function n(p) and dynamic structure factor for warm dense Be at Mbar pressures. We observe an unexpected, strong reshaping of the Compton profile upon increasing…
We introduce a computational Maxwell-Bloch framework for investigating out-of-equilibrium optical emitters in open systems. To do so, we compute the pulse-induced dynamics of each emitter from fundamental light-matter interactions and…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…