相关论文: Wannier function localisation using Bloch intrinsi…

The wave function of a non-relativistic particle in a periodic potential admits oscillatory solutions, the Bloch waves. In the presence of a random noise contribution to the potential the wave function is localized. We outline a new proof…

The projected oscillator orbitals (pOOs) are localized virtual orbitals constructed by multiplying localized occupied orbitals by harmonics. Following a recent paper by Mussard and \'Angy\'an (Theor Chem Acc 134:1, 2015), further…

We present theoretical and numerical results on the dynamics of ultracold atoms in an accelerated single- and double-periodic optical lattice. In the single-periodic potential Bloch oscillations can be used to generate fast directed…

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…

Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute…

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…

With the aim of understanding the localization topology correspondence for non periodic gapped quantum systems, we investigate the relation between the existence of an algebraically well-localized generalized Wannier basis and the…

We study a semi-classical Schr{\"o}dinger equation which describes the dynamics of an electron in a crystal in the presence of impurities. It is well-known that under suitable assumptions on the initial data, the wave function can be…

This paper extends earlier work on the definition of Wannier functions for Bloch electrons in a magnetic field. Extensions to irrational as well as rational magnetic fields are defined, and their properties investigated. The results are…

We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…

We give a constructive proof for the existence of an $N$-dimensional Bloch basis which is both smooth (real analytic) and periodic with respect to its $d$-dimensional quasi-momenta, when $1\leq d\leq 2$ and $N\geq 1$. The constructed Bloch…

We consider stationary and propagating solutions for a Bose-Einstein condensate in a periodic optical potential with an additional confining optical or magnetic potential. Using an effective mass approximation we express the condensate…

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 present a derivation of the full formula to calculate the Berry curvature on non-orthogonal numerical atomic orbital (NAO) bases.Because usually, the number of NAOs is larger than that of the Wannier bases, we use a orbital contraction…

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…

We derive an exact formula of orbital susceptibility expressed in terms of Bloch wave functions, starting from the exact one-line formula by Fukuyama in terms of Green's functions. The obtained formula contains four contributions: (1)…

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…

We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…