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The kinetic theory of switching processes in crystalline ferroelectric materials under the influence of a variable external electric field is formulated. The basic equations are derived and their exact analytical solution at arbitrary…

Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…

I present a review on non relativistic effective energy--density functionals (EDFs). An introductory part is dedicated to traditional phenomenological functionals employed for mean--field--type applications and to several extensions and…

A theoretical analysis of inelastic electron tunneling spectroscopy (IETS) experiments conducted on molecular junctions are presented, where the second derivative of the current with respect to voltage is usually plotted as a function of…

The plasma sheath sets a stage for a strongly nonlinear coupling of the thermal, kinetic, and electric energies of plasma in a non-equilibrium, open environment. The pressure, velocity, and electrostatic potential profiles depend strongly…

Based on two-dimensional particle-in-cell simulations a novel approach towards Electron Energy Probability Function (EEPF) and plasma chemistry control by Current Waveform Tailoring (CWT) in the coil of inductively coupled discharges is…

We investigate the effect of epitaxial strain on the electrocaloric effect (ECE) in BaTiO$_3$ by means of ab initio based molecular dynamics simulations. We show that tensile strain can be used to optimize the operation range for ferroic…

A 2D slab approximation of the interactions of electrons with intense linearly polarized laser radiation and static electric and magnetic fields is widely used for both numerical simulations and simplified semi-analytical models. It is…

We recently developed an Effective Field Theory (EFT) for rotational bands in odd-mass nuclei. Here we use EFT expressions to perform a Bayesian analysis of data on the rotational energy levels of $^{99}$Tc, ${}^{155,157}$Gd, ${}^{159}$Dy,…

Several modern technologies for energy storage and conversion are based on the screening of electric charge on the surface of porous electrodes by ions in an adjacent electrolyte. This so-called electric double layer (EDL) exhibits an…

We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…

Systematic discrepancies between electron temperature (Te) measurements from radially viewing electron cyclotron emission (ECE) and Thomson scattering (TS) diagnostics have been observed in multiple tokamaks and are widely attributed to…

We use a recently proposed quantum electrodynamical density functional theory (QEDFT) functional in a real-time excitation calculation for a two-dimensional electron gas in a square array of quantum dots in an external constant…

Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but…

We report first ab initio relativistic correlation calculations of potential curves for ten low-lying electronic states, effective electric field on the electron and hyperfine constants for the ^3\Delta_1 state of cation of a heavy…

Application of an external kilo-tesla-level magnetic field, which can be generated using high-intensity laser, to a target is a promising scheme to reduce spray angle of a laser-driven relativistic electron beam (REB) for enhancing the…

Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…

We develop a theoretical method for solving the quantum mechanical reactive scattering problem in the presence of external fields based on a hyperspherical coordinate description of the reaction complex combined with the total angular…

We discuss a possibility to control a heat conductivity in simple one-dimensional models of dielectrics by means of external mechanical loads. To illustrate such possibilities we consider first a well-studied chain with degenerate…

The mechanics of a foam typically depends on the bubble geometry, topology, and the material at hand, be it metallic or polymeric, for example. While the foam energy functional for each bubble is typically minimization of surface area for a…