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The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
We report an investigation by means of adsorption experiments and molecular simulation of the behavior of a recently synthesized cationic metal-organic framework. We used a combination of quantum chemistry calculations and classical…
Dissociative electron attachment (DEA) to the HNC$_3$ is modeled theoretically using a first-principles approach. In HNC$_3$+$e^-$ collisions, there is a low-energy resonance, which has a repulsive character along the H+NC$_3$ coordinate…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
Non-adiabaticity in adsorption on metal surfaces gives rise to a number of measurable effects, such as chemicurrents and exo-electron emission. Here we present a quantitative theory of chemicurrents on the basis of ground-state…
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ…
We present a program package for the simulation of ultrafast vibration-induced autoionization dynamics in molecular anions in the manifold of the adiabatic anionic states and the discretized ionization continuum. This program, called…
We use computer simulations to test a simple idea for mapping between long-time self diffusivities obtained from molecular and Brownian dynamics. The strategy we explore is motivated by the behavior of fluids comprising particles that…
We explore the quantum dynamics of a one-dimensional trapped ultracold ensemble of bosonic atoms triggered by the sudden creation of a single ion. The numerical simulations are performed by means of the ab initio multiconfiguration…
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)]. The…
The fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5 to 16 eV. Four distinct ion species are identified: $\text{H}^{-}$, $\text{O}^{-}$, $\text{OH}^{-}$, and…
A first-principle theoretical approach to study the process of radiative electron attachment is developed and applied to the negative molecular ions CN$^-$, C$_4$H$^-$, and C$_2$H$^-$. Among these anions, the first two have already been…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF$_3$Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Compressional Alfv\'en eigenmodes (CAE) driven by energetic ions have been observed in magnetic fusion experiments. In this paper, we show that the modes can also be driven by runaway electrons formed in post-disruption plasma, which may…