Related papers: Dielectric screening in extended systems using the…
The paper introduces a method to solve inverse problems for hyperbolic systems where the leading order terms are non-linear. We apply the method to the coupled Einstein-scalar field equations and study the question whether the structure of…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
A simple effective screening parameter for screened range-separated hybrid is constructed from the compressibility sum rule in the context of linear-response time-dependent Density Functional Theory. When applied to the dielectric-dependent…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
The computation of the symmetric regularized-long-wave (SRLW) equation, which describes weekly nonlinear ion acoustic and space-charge waves, is dealt with in this paper. The numerical scheme to be proposed applies the Fourier…
We calculate the screening corrections to the electron capture rates in dense stars by the relativistically degenerate electron liquid. In order to calculate the screening corrections we adopt the linear response theory which is widely used…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…
A method is presented to investigate diffraction of an electromagnetic plane wave by an infinitely thin infinitely conducting circular cylinder with longitudinal slots. It is based on the use of the combined boundary conditions method that…
We present an explicit solver of the three-dimensional screened and unscreened Poisson's equation which combines accuracy, computational efficiency and versatility. The solver, based on a mixed plane-wave / interpolating scaling function…
This paper extends the concept of Laplacian filtered quasi-Helmholtz decompositions we have recently introduced, to the basis-free projector-based setting. This extension allows the discrete analyses of electromagnetic integral operators…
We study the propagation and scattering of electromagnetic waves by random arrays of dipolar cylinders in a uniform medium. A set of self-consistent equations, incorporating all orders of multiple scattering of the electromagnetic waves, is…
In this work, the lattice Boltzmann method (LBM) is assessed as a time-domain numerical approach for electromagnetic wave scattering. Owing to its explicit formulation and suitability for parallel computation on structured grids, LBM…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
We consider a system of second order non-linear elliptic partial differential equations that models the equilibrium configurations of a two dimensional planar bistable nematic liquid crystal device. Discontinuous Galerkin finite element…
Circular dichroism spectroscopy is an essential technique for understanding molecular structure and magnetic materials, but spatial resolution is limited by the wavelength of light, and sensitivity sufficient for single-molecule…
The open nonlinear electrodynamic system - nonlinear transverse non-homogeneous dielectric layer, is an example of inorganic system having the properties of self-organization, peculiar to biological systems. The necessary precondition of…
Two-dimensional coherent spectroscopy (2DCS) with terahertz radiation offers a promising new avenue for the exploration of many-body phenomena in quantum magnets. This includes the potential diagnosis of fractionalized excitations, for…