相关论文: Symmetry-adapted Wannier functions in the maximal …
A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…
Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
We propose a simple and effective method for designing approximation formulas for weighted analytic functions. We consider spaces of such functions according to weight functions expressing the decay properties of the functions. Then, we…
In this work, we investigate conditions which ensure the existence of an exponentially localized Wannier basis for a given periodic hamiltonian. We extend previous results in [Pan07] to include periodic zero flux magnetic fields which is…
In the recent paper [J. Funct. Anal. {\bf 259} (2010)], Naor and Tao introduce a new class of measures with a so-called micro-doubling property and present, via martingale theory and probability methods, a localization theorem for the…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Submodular function minimization is well studied, and existing algorithms solve it exactly or up to arbitrary accuracy. However, in many applications, such as structured sparse learning or batch Bayesian optimization, the objective function…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
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…
This paper considers the problem of minimizing the ordered weighted average (or ordered median) function of finitely many rational functions over compact semi-algebraic sets. Ordered weighted averages of rational functions are not, in…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Symmetric submodular functions are an important family of submodular functions capturing many interesting cases including cut functions of graphs and hypergraphs. Maximization of such functions subject to various constraints receives little…
Traditionally, the single-band approximation for interacting many-body systems is done with pre-determined single-particle Wannier functions, ignoring the dependence of the Wannier function on interaction. We show that the single-band…
We discuss the localization behavior of localized electronic wave functions in the one- and two-dimensional tight-binding Anderson model with diagonal disorder. We find that the distributions of the local wave function amplitudes at fixed…
Motivated by the geometric reduction of Cauchy--Szeg\H{o} projections on quadratic surfaces of higher codimension (Nagel--Ricci--Stein, 2001) and recent developments on the real-variable theory adapted to twisted multiparameter structures…
The formalism of Wiener filtering is applied to reconstruct, in terms of spherical harmonics, the projected $4\pi$ galaxy distribution of a mock IRAS 1.2 Jy catalog with a `Zone of Avoidance' $|b| = 15^\circ$. The Singular Value…
A functional for joint variational object segmentation and shape matching is developed. The formulation is based on optimal transport w.r.t. geometric distance and local feature similarity. Geometric invariance and modelling of…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…