Related papers: Maximally Localized Wannier Functions within the F…
We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…
Exponentially-localized Wannier functions are a basis of the Fermi projection of a Hamiltonian consisting of functions which decay exponentially fast in space. In two and three spatial dimensions, it is well understood for periodic…
The fluid antenna system (FAS) is a disruptive tech-nology for future wireless communication networks. This paper considers the joint optimization of beamforming matrices and antenna positions for weighted sum rate (WSR) maximization in…
We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
Screened spherical wave (SSW) of the Hankel function features the complete, minimal and short-ranged basis set, presenting a compact representation for electronic systems. In this work, we report the implementation of full-potential (FP)…
Hybrid polymer-plasmonic nanostructures might combine high enhancement of localized fields from metal nanoparticles with light confinement and long-range transport in subwavelength dielectric structures. Here we report on the complex…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
Weighted essentially non-oscillatory (WENO) and finite volume (FV) methods employ different philosophies in their way to perform limiting. We show that a generalized view on limiter functions, which considers a two-dimensional, rather than…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
The electronic and geometric properties of bulk fcc delta-plutonium and the quantum size effects in the surface energies and the work functions of the (001) ultra thin films (UTF) up to 7 layers have been investigated with periodic density…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
Superlattices composed of ferromagnetics, namely La$_{0.7}$Ca$_{0.3}$MnO$_3$ (LCMO), and ferroelectrics, namely, BaTiO$_3$(BTO) were grown on SrTiO$_3$ at 720$^o$C by pulsed laser deposition process. While the out-of-plane lattice…