Related papers: Current-density implementation for calculating fle…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
In this paper density functionals for Coulomb systems subjected to electric and magnetic fields are developed. The density functionals depend on the particle density, $\rho$, and paramagnetic current density, $j^p$. This approach is…
Large bending of materials can occur at the nanoscale in response to an electric polarization, what is called the flexoelectric effect, but to date this has not been observed directly. We report the direct observation of large flexoelectric…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
Tensor networks are employed to characterize the current fluctuations in one-dimensional diffusion-reaction systems. The representative system under study is a semiconducting material where holes and electrons constitute two types of charge…
We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacement, and linear response are routinely applied for phonon…
We describe a strategy for conversion of optical power into DC electrical power using resonant absorption in plasmonic nanostructures. A thermodynamic analysis of the underlying mechanism motivates our description of the phenomenon, which…
Using a multiple scattering technique, we derived closed-form expressions for effective constitutive parameters and electro/magneto-strictive tensor components for 2D bi-anisotropic metamaterials. Using the principle of virtual work, we…
The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which…
In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates…
We study the optical response of VO2 in the M1 insulating phase using methods based on density functional theory in its most recent developments. We start from a hybrid functional approach which may be a good starting point to carry out…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
We describe an efficient numerical approach to calculate the longitudinal and transverse Kubo conductivities of large systems using Bastin's formulation. We expand the Green's functions in terms of Chebyshev polynomials and compute the…
We formulate a density functional theory that describes the phase behavior of hard rods and depleting polymers, as realized in recent experiments on suspensions of \emph{fd} virus and non-adsorbing polymer. The theory predicts the relative…
Lee, Rice and Anderson, in their monumental paper, have proved the existence of a collective mode describing the coupled motion of electron density and phonons in one-dimensional incommensurate charge density wave (CDW) in the Peierls…
We propose a general physics-based approach for an accurate analytical calculation of the channel charge density in field-effect transistors as functions of the external gate biases. This approach is based on a consistent consideration of…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
A granular system composed of frictional glass beads is simulated using the Discrete Element Method. The inter-grain forces are based on the Hertz contact law in the normal direction with frictional tangential force. The damping due to…
Ferroelectric materials are characterized by the presence of an electric dipole that can be reversed by application of an external electric field, a feature that is exploited in ferroelectric memories. All ferroelectrics are piezoelectric,…