Related papers: Wavefunction-based correlated ab initio calculatio…
Contactless excitation and detection of high harmonic acoustic overtones in a thin insulator single crystal are described using radio frequency spectroscopy techniques. Single crystal [001] silicon wafer samples were investigated, one side…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
We systematically discuss candidate wave functions for the ground state of the bilayer \nu = 1 as the distance between the layers is varied. Those that describe increased intralayer correlations at finite distance show a departure from the…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
A prominent class of model FQH ground states is those realized as correlation functions of $\mathbb{Z}_k^{(r)}$-algebras. In this paper, we study the interplay between these algebras and their corresponding wavefunctions. In the hopes of…
A new variational technique is developed to investigate the polaronic features of the Holstein Molecular Crystal Model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown…
Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
In the present letter, we report the extension of our Wannier-function-based ab initio Hartree-Fock approach---meant originally for three-dimensional crystalline insulators---to deal with quasi-one-dimensional periodic systems such as…
In this work, we present an analytical theory of strongly correlated Wigner crystals (WCs) in the lowest Landau level (LLL) by constructing an approximate, but accurate effective two-body interaction for composite fermions (CFs)…
Moir\'e superlattices of van der Waals materials, such as twisted graphene and transitional metal dichalcogenides, have recently emerged as a fascinating platform to study strongly correlated states in two dimensions, thanks to the strong…
We propose a many-body wave function that exhibits both diagonal and off-diagonal long-range order. Incorporating short-range correlations due to interatomic repulsion, this wave function is shown to allow condensation of zero-point lattice…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
The hallmark of topological crystalline insulators is the emergence of a robust electronic state in a bandgap localized at the boundary of the material. However, end, edge, and surface states can also have a nontopological origin.…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent''…
We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…