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Electron scattering is a tool that can provide relatively clean view of the nuclear structure in both ground and excited states, as it depends on the well-known electromagnetic interaction. But since the common expressions for its cross…
Most emergent properties of the materials discovered since the 1980s are related to the existence of electron-electron interactions which are large with respect to the kinetic energies and could not be thoroughly studied before. The…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
We study the effect of electron-electron interaction on a two dimensional (2D) disordered lattice. For the case of two electrons the analytical estimates are presented showing a transition from localized to delocalized states in a way…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
We examine the effects of electron-electron interactions on transport between edge states in a multilayer integer quantum Hall system. The edge states of such a system, coupled by interlayer tunneling, form a two-dimensional, chiral metal…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Entanglement, a key resource of emerging quantum technologies, describes correlations between particles that defy classical physics. It has been studied extensively on various platforms, but has remained elusive in electron microscopy.…
With an eye towards next-generation, smart, micro/nanofluidic devices, capable of responding to external stimuli or changes in environment, we demonstrate a means to achieve dynamic control of the spatio-temporal properties of the electric…
Monatomic and molecular hydrogen and also oxygen, as well as water molecules and OH that are exposed to atomic copper in intimate contact have been studied theoretically using computational methods. The authors optimized moderately large…
Exotic phenomena about the behavior of electrons inside the solid were a long time ago predicted by the quantum mechanic physics and are only recently experimentally observed, in particular for systems of extremely reduced dimensions. Here,…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
For over a hundred years, electron transport in conductive materials has been primarily described by the Drude model, which assumes that current flow is impeded primarily by momentum-relaxing collisions between electrons and extrinsic…
We review recent experiments that provide evidence for a transition to a conducting phase in two dimensions at very low electron densities. The nature of this phase is not understood, and is currently the focus of intense theoretical and…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…
The Drude-Lorentz model for the motion of electrons in a solid is a classical model in statistical mechanics, where electrons are represented as point particles bouncing on a fixed system of obstacles (the atoms in the solid). Under some…
With progress towards more compact quantum computing architectures, fundamental questions regarding the entanglement of indistinguishable particles need to be addressed. In a solid state device, this quest is naturally connected to the…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Periodic structures are a type of metamaterial in which the physical properties depend not only on the details of the unit cell but also on how unit cells are arranged and interact with each other. In conventional engineering structures,…