相关论文: Maximally localized Wannier functions: Theory and …

We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab-initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the…

Properties of bosonic atoms in small systems with a periodic quasi one-dimensional circular toroidal lattice potential subjected to rotation are examined by performing exact diagonalization in a truncated many body space. The expansion of…

In this work, we discuss the resonance states of a quantum particle in a periodic potential plus a static force. Originally this problem was formulated for a crystal electron subject to a static electric field and it is nowadays known as…

The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation…

We consider single particle Schrodinger operators with a gap in the en ergy spectrum. We construct a complete, orthonormal basis function set for the inv ariant space corresponding to the spectrum below the spectral gap, which are…

We consider a model Hamiltonian for a dimer including all the electronic one- and two-body terms consistent with a single orbital per site, a free Einstein phonon term, and an electron-phonon coupling of the Holstein type. The bare…

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…

In solving scientific, engineering or pure mathematical problems one is often faced with a need to approximate the function of a given class by the linear combination of a preferably small number of functions that are localised one way or…

This paper describes a general formalism for obtaining localized solutions to a class of problems in mathematical physics, which can be recast as variational optimization problems. This class includes the important cases of Schr\"odinger's…

Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic…

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…

Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this…

We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike…

We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…

We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is…

We introduce the notion of Schr\"odinger integral operators and prove sharp local and global regularity results for these (including propagators for the quantum mechanical harmonic oscillator). Furthermore we introduce general classes of…

Quantum transport and localization are fundamental concepts in condensed matter physics. It is commonly believed that in one-dimensional systems, the existence of mobility edges is highly dependent on disorder. Recently, there has been a…

The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…

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 investigate the possibility of constructing exponentially localized composite Wannier bases, or equivalently smooth periodic Bloch frames, for 3-dimensional time-reversal symmetric topological insulators, both of bosonic and of fermionic…