Related papers: A Theory of Electrodynamic Responses for Bounded M…
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern…
We propose a full-wave pseudo-analytical numerical electromagnetic (EM) algorithm to model subsurface induction sensors, traversing planar-layered geological formations of arbitrary EM material anisotropy and loss, which are used, for…
Accumulation layers with very large concentrations of electrons where many subbands are filled became recently available due to ionic liquid and other new methods of gating. The low temperature mobility in such layers is limited by the…
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…
In ultra-clean 2d materials electron viscosity is as important as Ohmic dissipation and electron transport exhibits hydrodynamic features. Using a simple framework of Brinkman equations we find that hydrodynamic electron flows exhibit a…
We compute the real and imaginary parts of the electric permittivities and magnetic permeabilities for relativistic electrons from quantum electrodynamics at finite temperature and density. A semiclassical approximation establishes the…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
Many reaction-diffusion models produce travelling wave solutions that can be interpreted as waves of invasion in biological scenarios such as wound healing or tumour growth. These partial differential equation models have since been adapted…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
We report an extensive numerical study of the small-scale turbulent dynamo at large magnetic Prandtl numbers Pm. A Pm scan is given for the model case of low-Reynolds-number turbulence. We concentrate on three topics: magnetic-energy…
We consider the possibility of formation of an unconventional spin density wave (USDW) in quasi-one dimensional electronic systems. In analogy with unconventional superconductivity, we develop a mean field theory of SDW allowing for the…
Quantized responses are important tools for understanding and characterizing the universal features of topological phases of matter. In this work, we consider a class of topological crystalline insulators in $3$D with $C_n$ lattice rotation…
Selected theoretical developments in modeling of deposition of submicrometer size (submicron) particles on solid surfaces, with and without surface diffusion, of interest in colloid, polymer, and certain biological systems, are surveyed. We…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures with cross-sections of the order of microns ($\mu m$) and lengths of the order of tens or hundreds of microns. These structures are often plates or array of…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
In a recent paper [Phys. Rev. B 90, 115134 (2014)] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density response function. We…
A local permittivity model is proposed to accurately characterize spatial dispersion in non-local wire-medium (WM) structures with arbitrary terminations. A closed-form expression for the local thickness-dependent permittivity is derived…
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…
The Dipole-Quadrupole theory of Surface Enhanced Hyper Raman Scattering (SEHRS), created by the authors is expounded in details. Peculiarities of the behavior of electromagnetic field on rough metal surfaces are considered. It is…