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Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Nonequilibrium electronic transport through a polymer chain is investigated by the scattering state operator method. The polymer chain is described by an electron-lattice coupling model and its two ends are connected with metal electrodes…
Coupled quantum dots are potential candidates for qubit systems in quantum computing. We use a non-invasive voltage probe to study the evolution of a coupled dot system from a situation where the dots are coupled to the leads to a situation…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
Quantum dots are nanoscopic systems, where carriers are confined in all three spatial directions. Such nanoscopic systems are suitable for fundamental studies of quantum mechanics and are candidates for applications such as quantum…
Using large-scale, real-time quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multi-particle plasmonic nanoantenna system. Specifically, we utilize real-time,…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
Nanoconfinement generally leads to drastic effect on the physical and chemical properties of ionic liquids. Here we investigate how the electrochemical reactivity in such media may be impacted inside nanoporous carbon electrodes. To this…
Iridates provide a fertile ground to investigate correlated electrons in the presence of strong spin-orbit coupling. Bringing these systems to the proximity of a metal-insulator quantum phase transition is a challenge that must be met to…
We present a quantitative analysis of the steady state electronic transport in a resistive switching device. The device is composed of a thin film of Ag$_{2}$S (solid electrolyte) contacted by a Pt nano-contact acting as ion-blocking…
Theoretical investigation of the dissociative recombination (DR) of NeH+ with low-energy electrons in the regime where the process occurs without direct potential energy curve crossings is presented. The calculations are performed using…
Describing correlated electron systems near phase transitions has been a major challenge in computational condensed-matter physics. In this paper, we apply highly accurate fixed node quantum Monte Carlo techniques, which directly work with…
In this Letter, we consider the adiabatic charge transport through a normal mesoscopic sample sandwiched by superconductors without modulation of local chemical potentials. The deformation of coherent quasiparticles in the normal metal in…
A new type of disorder-driven electronic percolation transition is found for two-dimensional electron gas (2DEG), based on a quantum cellular automaton model. This transition is shown to be accompanied with a metal-insulator transition, as…
Systematic trends of nonuniversal behavior of electron transmission phases through a quantum dot, with no phase lapse for the transition N=1 -> N=2 and a lapse of pi for the N=2 -> N=3 transition, are predicted, in agreement with…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron…