Related papers: Partly Occupied Wannier Functions
The bonding pattern of a covalent semiconductor is disrupted when a surface is cut while keeping a rigid (truncated bulk) geometry. The covalent bonds are partly reformed (with a sizeable energy gain) when reconstruction is allowed. We show…
In order to improve the already existing models that are used extensively in bio sciences and applied sciences research, a new class of Weighted Power function distribution (WPFD) has been proposed with its various properties and different…
In this paper we localize some of Watanabe's results on fractional Wiener functionals, and use them to give a precise estimate of the difference between two Donsker's delta functionals even with fractional differentiability. As an…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
We present the general forms of piece-wise functions on partitioned domains satisfying an intrinsic $C^0$ or $C^1$ continuity across the sub-domain boundaries. These general forms are constructed based on a strategy stemming from the theory…
Advanced integration technologies greatly enhance the prospects and reliability of practical quantum sensors, atomic clocks, and quantum information technologies. The performance and proliferation of these devices at chip-scale is…
Functional data such as curves and surfaces have become more and more common with modern technological advancements. The use of functional predictors remains challenging due to its inherent infinite-dimensionality. The common practice is to…
We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…
Boolean networks are used to model biological networks such as gene regulatory networks. Often Boolean networks show very chaotic behavior which is sensitive to any small perturbations.In order to reduce the chaotic behavior and to attain…
The generalized winding number function measures insideness for arbitrary oriented triangle meshes. Exploiting this, I similarly generalize binary boolean operations to act on such meshes. The resulting operations for union, intersection,…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
While traditional implementations of variable-length digital delay lines are based on a circular buffer accessed by two pointers, we propose an implementation where a single fractional pointer is used both for read and write operations. On…
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…
We study the distributions functions for global partial density of states (GPDOS) in quasi-one-dimensional (Q1D) disordered wires as a function of disorder parameter from metal to insulator. We consider two different models for disordered…
Fractional programming (FP) plays a crucial role in wireless network design because many relevant problems involve maximizing or minimizing ratio terms. Notice that the maximization case and the minimization case of FP cannot be converted…
We present here a new approach to determine an accurate variational wavefunction for general quantum antiferromagnets, completely defined by the requirement to reproduce the simple and well known spin-wave expansion. By this wavefunction,…
We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band,…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
Half-metallicity in materials has been a subject of extensive research due to its potential for applications in spintronics. Ferromagnetic manganites have been seen as a good candidate, and aside from a small minority-spin pocket observed…