Related papers: Maximally-localized Wannier functions for disorder…
Localization of wavefunctions is arguably the most familiar effect of disorder in quantum systems. It has been recently argued [[V. Khemani, R. Nandkishore, and S. L. Sondhi, Nature Physics, 11, 560 (2015)] that, contrary to naive…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characteristics (e.g., reaching an optimal localization and the…
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…
We present a detailed study of the use of localized spherical-wave basis sets, first introduced in the context of linear-scaling, in first-principles density-functional calculations. Several parameters that control the completeness of this…
Great progress has been made in the last several years towards understanding the properties of disordered electronic systems. In part, this is made possible by recent advances in quantum effective medium methods which enable the study of…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
We study the localization properties of normal modes in harmonic chains with mass and spring weak disorder. Using a perturbative approach, an expression for the localization length is obtained, which is valid for arbitrary correlations of…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
Knowledge of exact analytical functional forms for the pair correlation function $g_2(r)$ and its corresponding structure factor $S(k)$ of disordered many-particle systems is limited. For fundamental and practical reasons, it is highly…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
We implement a two-stage approach of the Wang-Landau algorithm to investigate the critical properties of the 3D Ising model with quenched bond randomness. In particular, we consider the case where disorder couples to the nearest-neighbor…
We study Anderson localization of waves in a one dimensional disordered meta-material of bilayers comprising of thin fixed length scatterers placed randomly along a homogenous medium. As an interplay between order and disorder, we identify…
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
We combine the fully anisotropic Migdal-Eliashberg theory with electron-phonon interpolation based on maximally-localized Wannier functions, in order to perform reliable and highly accurate calculations of the anisotropic…
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The…
Donors in silicon can now be positioned with an accuracy of about one lattice constant, making it possible in principle to form donor arrays for quantum computation or quantum simulation applications. However the multi-valley character of…
Disorder in moire superlattices simultaneously degrades flat-band localization and induces Anderson localization, yet how these two regimes interact has remained unclear. Here, we introduce a combined framework linking localization-length…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…