Related papers: Wannier90: A Tool for Obtaining Maximally-Localise…
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…
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 develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
In designing and optimizing new-generation nanomaterials and related quantum devices, dissipation versus decoherence phenomena are often accounted for via local scattering models, such as relaxation-time and Boltzmann-like schemes. Here we…
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…
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…
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…
The Wigner function is a well-known phase space distribution function with many applications in quantum mechanics. In this article, we consider an open quantum system consisting of a non-relativistic single particle interacting with a…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
The discovery and design of functional materials for energy harvesting and electronic applications require accurate predictions of their optical and transport properties. While several existing databases contain the first-order optical…
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 have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
A mathematical program for global optimization of the cable layout of Offshore Wind Farms (OWFs) is presented. The model consists on a Mixed Integer Linear Program (MILP). Modern branch-and-cut solvers are able to solve large-scale…
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on…
Spectral function is a key tool for understanding the behavior of Bose-Einstein condensates of cold atoms in random potentials generated by a laser speckle. In this paper we introduce a new method for computing the spectral functions in…
We derive a minimal low-energy model for Bernal bilayer graphene and related rhombohedral graphene multilayers at low electronic densities by constructing Wannier orbitals defined in real-space supercells of the original primitive cell.…