Related papers: The Overlapping Muffin-Tin Approximation
This paper presents high-order integral equation methods for evaluation of electromagnetic wave scattering by dielectric bumps and dielectric cavities on perfectly conducting or dielectric half-planes. In detail, the algorithms introduced…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
Tamura coupling model has been extended to consider the coupling of additional low-lying rotational bands to the ground state band. Rotational bands are built on vibrational bandheads (even-even targets) or single particle bandheads…
We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two…
In a recent paper by Jones et al., it is argued, based on FP-LAPW band-structure calculations, that previous calculations of ground-state properties for actinides, using the FP-LMTO method implemented by J. M. Wills, are in error. We…
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…
In many applications that involve the inference of an unknown smooth function, the inference of its derivatives will often be just as important as that of the function itself. To make joint inferences of the function and its derivatives, a…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
A general partial-wave multiple scattering theory for scattering from cylindrically symmetric potentials on a topological insulator (TI) surface is developed. As an application, the cross sections for a single scatterer and two scatterers…
We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
We give an $\alpha(1+\epsilon)$-approximation algorithm for solving covering LPs, assuming the presence of a $(1/\alpha)$-approximation algorithm for a certain optimization problem. Our algorithm is based on a simple modification of the…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
We construct a complete conformal scattering theory for finite energy Maxwell potentials on a class of curved, asymptotically flat spacetimes with prescribed smoothness of null infinity and a non-zero ADM mass. In order to define the full…
In this paper,we present a detailed formulation to solve the scattering wave function for a multi-terminal mesoscopic system with spin-orbit coupling. In addition to terminal currents, all local quantities can be calculated explicitly by…
The purpose of this paper is to synthesize the approaches taken by Chatterjee-Meckes and Reinert-R\"ollin in adapting Stein's method of exchangeable pairs for multivariate normal approximation. The more general linear regression condition…