Related papers: First principles residual resistivity using locall…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
The multiple scattering method T-matrix (MSTMM) can be used to solve the electromagnetic response of systems consisting of many compact scatterers, retaining a good level of accuracy while using relatively few degrees of freedom, largely…
A parameter free calculation of the resistivity is applied to liquid metals near the melting point ranging from weak to strong scattering limit. The method is based on length dependent resistance calculations for quasi-one dimensional…
We propose a new first-order-system least squares (FOSLS) finite-element discretization for singularly perturbed reaction-diffusion equations. Solutions to such problems feature layer phenomena, and are ubiquitous in many areas of applied…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
The spectral method for building first integrals of ordinary linear differential systems is elaborated. Using this method, we obtain bases of first integrals for linear differential systems with constant coefficients, for linear…
The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to aperiodic or periodic systems alike and…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…
One of the main difficulties in micromagnetics simulation is the norm preserving constraints $\|\mathbf{m}\|=1$ at the continuous or the discrete level. Another difficulty is the stability with the time step constraint. Using standard…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The single particle model (SPM) is a reduced electrochemical model that holds promise for applications in battery management systems due to its ability to accurately capture battery dynamics; however, the numerical discretization of the SPM…
A novel efficient method to calculate the scattering matrix (SM) of arbitrary tight-binding Hamiltonians is proposed, including cases with multiterminal structures. In particular, the SM of two kind of fundamental structures are given,…
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first…
The synthesis of inorganic crystalline materials is essential for modern technology, especially in quantum materials development. However, designing efficient synthesis workflows remains a significant challenge due to the precise…