Related papers: Ab initio calculations of longitudinal electrical …
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…
Here is presented the calculation of the dynamic electrical conductivity of fully ionized, strongly coupled plasmas as a function of the external electric field frequency $\omega$. The calculations are based on the the formula for the…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
The longitudinal current density induced by the inhomogeneous electric field in the hot magnetized quark-gluon plasma has been investigated and utilized in obtaining the conductivity of the medium. The analysis has been done in the regime…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
We study the low-energy quantum electrodynamics of electrons and holes, in a thin graphene wire. We develop an effective field theory (EFT) based on an expansion in p/p_T, where p_T is the typical momentum of electrons and holes in the…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Quasi-one-dimensional Peierls systems with quantum and thermal lattice fluctuations can be modeled by a Dirac-type equation with a Gaussian-correlated off-diagonal disorder. A powerful new method gives the exact disorder-averaged Green…
We propose a computational scheme for materials where standard Local Density Approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's "transition state" approximation and Wannier…
Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a compact, gauge-invariant bridge that carries the same…
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…
The $GW$ approximation is a widely used framework for studying correlated materials, but it struggles with certain limitations, such as its inability to explain pseudogap phenomena. To overcome these problems, we propose a systematic…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
We study consequences of gauge invariance and charge conservation of an electron gas in a strong random potential perturbed by a weak electromagnetic field. We use quantum equations of motion and Ward identities for one- and two-particle…
We derive a formula for the quantum corrections to the electrical current for a metal out of equilibrium. In the limit of linear current-voltage characteristics our formula reproduces the well known Altshuler-Aronov correction to the…
We compute the DC and the optical conductivity of graphene for finite values of the chemical potential by taking into account the effect of disorder, due to mid-gap states (unitary scatterers) and charged impurities, and the effect of both…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
An algebraic approximation, of order $K$, of a polyhedron correlation function (CF) can be obtained from $\gamma\pp(r)$, its chord-length distribution (CLD), considering first, within the subinterval $[D_{i-1},\, D_i]$ of the full range of…
We present numerical results of electric conductivity $\sigma_{el}$ of a fluid obtained solving the Relativistic Transport Boltzmann equation in a box with periodic boundary conditions. We compute $\sigma_{el}$ using two methods: the…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…