Related papers: Variational formulation for Wannier functions with…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
We present a formal expression for Wannier functions of composite bands of 1-D Bloch electrons in terms of parallel-transported Bloch functions and their non-Abelian geometric phases. Spatial decay properties of these Wannier functions are…
The Wigner function for one and two-mode quantum systems is explicitely expressed in terms of the marginal distribution for the generic linearly transformed quadratures. Then, also the density operator of those systems is written in terms…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
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…
A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…
The Wigner function formalism has been applied to the analysis of elastic scattering processes. The new element of known formalism is the choice of the phase space on which the Wigner function is defined. This phase space is 4-dimensional…
We investigate the localization properties of gapped periodic quantum systems, modeled by a periodic or covariant family of projectors, as e.g. the orthogonal projectors on the occupied orbitals at fixed crystal momentum for a gas of…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
The spatial decay properties of Wannier functions and related quantities have been investigated using analytical and numerical methods. We find that the form of the decay is a power law times an exponential, with a particular power-law…
In this paper we study in detail the localized wave functions defined in Phys. Rev. Lett. {\bf 76}, 1613 (1994), in connection with the scarring effect of unstable periodic orbits in highly chaotic Hamiltonian system. These functions appear…
We consider multi-variate signals spanned by the integer shifts of a set of generating functions with distinct frequency profiles and the problem of reconstructing them from samples taken on a random periodic set. We show that such a…
We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…
The ability to extract generative parameters from high-dimensional fields of data in an unsupervised manner is a highly desirable yet unrealized goal in computational physics. This work explores the use of variational autoencoders (VAEs)…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
Deformation quantization is a powerful tool to quantize some classical systems especially in noncommutative space. In this work we first show that for a class of special Hamiltonian one can easily find relevant time evolution functions and…
The spatial Fourier spectrum of the electron density distribution in a finite 1D system and the distribution function of electrons over single-particle states are studied in detail to show that there are two universal features in their…
Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dense Brillouin zone integration and to build accurate tight-binding models for scale-bridging…
Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the…
We investigate an off-diagonal quasicrystal featuring simultaneous off-diagonal and diagonal quasiperiodic modulations. By analyzing the fractal dimension, we map out the delocalization-localization phase diagram. We demonstrate that…