Related papers: Electric displacement as the fundamental variable …
Motivated by the concept of ``location uncertainty", initially introduced in \cite{Memin2013FluidFD}, a scheme is sought to perturb the ``location" of a state variable at every forecast time step. Further considering Brenier's theorem…
Two-dimensional (2D) ferroelectric semiconductors present opportunities for integrating ferroelectrics into high-density ultrathin nanoelectronics. Among the few synthesized 2D ferroelectrics, $\alpha$-In$_2$Se$_3$, known for its…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…
Vacuum polarization corrections to the energy levels of bound electrons are calculated using a perturbative path integral formalism. We apply quantum electrodynamics in a framework which treats the strong binding nuclear field to all…
The filamentation instability of counterpropagating symmetric beams of electrons is examined with 1D and 2D particle-in-cell (PIC) simulations, which are oriented orthogonally to the beam velocity vector. The beams are uniform, warm and…
Determination of the electric potential of insulated conducting objects is an important problem both theoretically and practically. For an insulated conducting object in the presence of external charges or charges distributed on the object…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
When an electric field is applied to an electrolyte-saturated polymer gel embedded with charged colloidal particles, the force that must be exerted by the hydrogel on each particle reflects a delicate balance of electrical, hydrodynamic and…
A simplified tight-binding description of the electronic structure is often necessary for complex studies of surfaces of transition metal compounds. This requires a self-consistent parametrization of the charge redistribution, which is not…
Ferroelectricity, a hallmark of spontaneous inversion-symmetry breaking, has been a central concept in condensed matter physics and functional materials research, yet recent discoveries are revealing that switchable polarization can emerge…
Piezoelectric appliances have become hugely important in the past century and computer simulations play an essential part in the modern design process thereof. While much work has been invested into the practical simulation of piezoelectric…
We examine statistical field theories of polymeric fluids in view of performing numerical simulations. The partition function of these systems can be expressed as a functional integral over real density fields. The introduction of density…
The study gives a brief overview of existing modifications of the method of functional separation of variables for nonlinear PDEs. It proposes a more general approach to the construction of exact solutions to nonlinear equations of applied…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
Electrohydrodynamics is crucial in many nanofluidic and biotechnological applications. In such small scales, the complexity due to the coupling of fluid dynamics with the dynamics of ions is increased by the relevance of thermal…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
A linear scaling method for calculation of the static {\em ab inito} response within self-consistent field theory is developed and applied to calculation of the static electric polarizability. The method is based on density matrix…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
Existing hydrodynamic models of charged fluids consider any external electric field acting on the fluid as either first order in the hydrodynamic derivative expansion and completely arbitrary or zeroth order but constrained by the fluid's…