Introduction to Maximally Localized Wannier Functions

Ambrosetti, Achille; Silvestrelli, Pier Luigi

doi:10.1002/9781119148739.ch6

Cited by 11 publications

(10 citation statements)

References 81 publications

(140 reference statements)

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“…We begin our analysis considering mono- and multilayer MoS 2 . The presence of a 1.8 eV direct band gap ensures locality of the electronic orbitals, so that an atomistic approach to the bare dipolar response can be applied, according to the recently proposed self-consistent screening (SCS) , method. Within SCS, the electronic response of each atom is mapped onto a single quantum harmonic oscillator (QHO) in a way to exactly reproduce static polarizabilities and homoatomic C 6 Hamaker constants.…”

mentioning

confidence: 99%

Faraday-like Screening by Two-Dimensional Nanomaterials: A Scale-Dependent Tunable Effect

Ambrosetti

Silvestrelli

2019

J. Phys. Chem. Lett.

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The modulation of electric fields by mono- or few-layer two-dimensional (2D) nanomaterials embodies a major challenge through vast technological areas, including 2D nanoscale electronics, ultrathin cable shielding, and nanostructured battery and supercapacitor electrodes. By a quantum-mechanical analysis of Faraday-like electrostatic screening due to diverse 2D nanolayers we demonstrate that electric field screening is triggered by charge response nonlocality. The effective screening factor is not only influenced by average polarizability but further exhibits nontrivial scalings with respect to surface distance: while ideal 2D metallic systems cause complete Faraday-cage screening, semimetallic graphene yields a finite, roughly scale-independent field reduction factor. Conversely, screening by finite-gap MoS2 appears most effective in the vicinity of the surfaces, gradually vanishing in the long-distance limit because of the intrinsic finiteness of the charge-response length scale. The variability of screening effects and of their scaling laws with respect to accessible physical parameters opens novel pathways for experimental modulation of electric fields, ionic interactions, and adsorption of charged or polar moieties.

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confidence: 99%

Faraday-like Screening by Two-Dimensional Nanomaterials: A Scale-Dependent Tunable Effect

Ambrosetti

Silvestrelli

2019

J. Phys. Chem. Lett.

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“…The disentanglement scheme of Souza, Marzari, and Vanderbilt 36 is used to isolate the four π bands from bands with C 1s, 2s, 2p x , 2p y orbital character. The maximally localized Wannierization procedure [37][38][39] is then used to generate maximally localized Wannier orbitals (MLWO), and the isolated π bands are projected onto the MLWOs to obtain TB parameters. All Wannierization calculations are carried out using the Wannier90 40 and pyWannier90 packages 35 .…”

Section: B Tight Binding Parameters From Density Functional Theory (Dft)mentioning

confidence: 99%

An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation

Pathak,

Rakib,

Hou

et al. 2021

Preprint

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A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. In this work, the authors develop an accurate local environment tight binding model (LETB) fit to tight binding parameters computed from ab initio density functional theory (DFT) calculations across many atomic configurations. With the accurate parameterization, it is found that the magic angle shifts to slightly lower angles than often quoted, from around 1.05 • to around 0.99 • , and that isolated flat bands appear for rigidly rotated graphene layers, with enhancement of the flat bands when the layers are allowed to distort. Study of the orbital localization supports the emergence of fragile topology in the isolated flat bands without the need for lattice relaxation.

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“…This indicates that neither model predicts that there are strong hydrogen bonds between the monoxide carbon and water molecules in aqueous solutions. This is apparent in the Wannier-localized orbitals, 56 which shows carbon-centered lone pair to be too distant from the water hydrogen atoms to serve as a strong hydrogen bond acceptor (Figure 6).…”

Section: Radial Distribution Functionsmentioning

confidence: 99%

The Hydration Structure of Carbon Monoxide by Ab Initio Methods

Awoonor-Williams,

Rowley

2016

Preprint

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The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the accuracy of the Straub and Karplus molecular mechanical (MM) model for CO(aq). The CCSD(T)-F12 CO-H 2 O potential energy surfaces show that the most stable structure corresponds to water donating a hydrogen bond to the C center. The MM-calculated surface it incorrectly predicts that the O atom is a stronger hydrogen bond acceptor than the C atom. The AIMD simulations indicate that CO is solvated like a hydrophobic solute, with very limited hydrogen bonding with water. The MM model tends to overestimate the degree of hydrogen bonding and overestimates the atomic radius of the C atom. The calculated Gibbs energy of hydration is in good agreement with experiment (9.3 kJ mol −1 calc. vs 10.7 kJ mol −1 exptl.). The calculated diffusivity of CO(aq) in TIP3P-model water was 5.19 × 10 −5 cm 2 /s calc., more than double the experimental value of 2.32 × 10 −5 cm 2 /s.

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Introduction to Maximally Localized Wannier Functions

Cited by 11 publications

References 81 publications

Faraday-like Screening by Two-Dimensional Nanomaterials: A Scale-Dependent Tunable Effect

Faraday-like Screening by Two-Dimensional Nanomaterials: A Scale-Dependent Tunable Effect

An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation

The Hydration Structure of Carbon Monoxide by Ab Initio Methods

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