Related papers: Wannier function localisation using Bloch intrinsi…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
We present a theoretical method for calculating optical absorption spectra based on maximally localized Wannier functions, which is suitable for large periodic systems. For this purpose, we calculate the exciton Hamiltonian, which…
We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code,…
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…
We propose an improved scheme to construct many-body trial wave functions for fractional Chern insulators (FCI), using one-dimensional localized Wannier basis. The procedure borrows from the original scheme on a continuum cylinder, but is…
We review several results related to the problem of a quantum particle in a random environment. In an introductory part, we recall how several functionals of the Brownian motion arise in the study of electronic transport in weakly…
Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band…
The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of…
The Berry connection encodes the momentum-space geometry of occupied Bloch states in gapped insulators and plays a central role in topological materials. While gauge-invariant quantities can be evaluated from overlap matrices between…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
Wetterich's equation and corresponding flows of effective average actions are used frequently in theoretical physics to study the properties of quantum field theories. Under appropriate conditions, Wetterich's equation also holds for Radon…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
Wannier functions have widespread utility in condensed matter physics and beyond. Topological physics, on the other hand, has largely involved the related notion of compactly-supported Wannier-type functions, which arise naturally in flat…
The theoretical analysis of the ultrafast energy relaxation and transport phenomena in semiconductor superlattices is reviewed. In particular, we discuss the two equivalent quantum-mechanical pictures of Bloch oscillations and Wannier-Stark…
We have implemented the generalized Bloch theorem based on first-principles calculations using a linear combination of pseudo-atomic orbitals (LCPAO) as the basis sets. In order to test our implementation in a code, we examined three…
The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for…
Bloch theorem for a periodic operator is being revisited here, and we notice extra orthogonality relationships. It is shown that solutions are bi-periodic, in the sense that eigenfunctions are periodic with respect to one argument, and…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
The concept of the Zak phase lies at the core of the modern theory of electric polarization. It is defined using the components of the Bloch wave functions in a certain basis, which is not captured by the standard expression for Berry…