“W-X-M” transformations in isomerization of B39− borospherenes

Gao, Tingting; Chen, Qiang; Mu, Yue‐Wen; Lu, Hai‐Gang; Li, Si‐Dian

doi:10.1063/1.4954030

Cited by 16 publications

(13 citation statements)

References 52 publications

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“…This condition makes GW calculations computationally demanding, both in terms of time-to-solution and memory requirements. In order to overcome this limitation, a number of approaches have been proposed to reduce [48][49][50][51] or remove [3,8,52] sum over states; among them, we have implemented in yambo the extrapolar correction scheme proposed by Bruneval and Gonze (BG) [48].…”

Section: Sum-over-states Terminators In Ip Linear Responsementioning

confidence: 99%

Many-body perturbation theory calculations using the yambo code

Sangalli

Ferretti

Miranda

et al. 2019

J. Phys.: Condens. Matter

404

349

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yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo's capabilities include the calculation of linear response quantities (both independentparticle and including electron-hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron-phonon interactions to the implementation of a real-time propagation scheme for simulating linear and nonlinear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools. CONTENTS

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Section: Sum-over-states Terminators In Ip Linear Responsementioning

confidence: 99%

Many-body perturbation theory calculations using the yambo code

Sangalli

Ferretti

Miranda

et al. 2019

J. Phys.: Condens. Matter

404

349

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“…The fundamental band gap is very often the quantity one is interested in when calculating the electronic band structure of a semiconducting or insulating solid, and GW 3,4 is often considered as the current state-of-the-art method. However, despite recent advances in the speedup of GW methods, [134][135][136] the calculations are not yet routinely applied to large systems. Furthermore, with one-shot G 0 W 0 , the results may depend on the used orbitals, which is particularly the case for antiferromagnetic (AFM) oxides.…”

Section: A Fundamental Band Gapmentioning

confidence: 99%

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Tran

Doumont

Kalantari

et al. 2019

Journal of Applied Physics

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Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to rather fast calculations, however the accuracy depends crucially on the chosen approximation for the exchange and correlation (xc) functional E xc and/or potential v xc . Here, an overview of xc methods to calculate the electronic band structure is given, with the focus on the so-called semilocal methods that are the fastest in KS-DFT and allow to treat systems containing up to thousands of atoms. Among them, there is the modified Becke-Johnson potential that is widely used to calculate the fundamental band gap of semiconductors and insulators. The accuracy for other properties like the magnetic moment or the electron density, that are also determined directly by v xc , is also discussed.

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“…A W‐X‐M structural transformation mechanism was proposed to interpret the fluxional behaviors of cage‐like borospherene B 39 − , with the global minima C 3 B 39 − and second lowest‐lying minimum C 2 B 39 − observed in PES measurements and two intermediates M 1 ( C 1 B 39 − ) and M 2 ( C 1 B 39 − ) and three transition states TS 1 ( C 1 B 39 − ), TS 2 ( C 1 B 39 − ), TS 3 ( C 1 B 39 − ) predicted at first‐principles theory . The four cage‐like true minima of B 39 − (C 3 , M 1 , M 2 , and C 2 ) with relative energies smaller than 3.0 kcal/mol are expected to coexist in experiments at room temperature …”

Section: Introductionmentioning

confidence: 99%

Fluxional Bonds in Planar B₁₉⁻, Tubular Ta@B₂₀⁻, and Cage‐Like B₃₉⁻

Yan

Zhao

et al. 2018

J Comput Chem

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Based on detailed bonding analyses on the fluxional behaviors of planar B 19 − , tubular Ta@B 20 − , and cage-like B 39 − , we propose the concept of fluxional bonds in boron nanoclusters as an extension of the classical localized bonds and delocalized bonds in chemistry.Figure 3. (a) The four true minima (C 3 , C 2 , M 1 ,and M 2 ) of B 39 − and three transition states (TS 1 , TS 2 , and TS 3 ) between them, with their energies relative to the global minimum C 3 B 39 − indicated in kcal/mol. [23] The active B 5 W, X, and M sites in the front of the cages are highlighted in blue. (b) W-X-M transformation of borospherenes, with the 3c-2e σ bonds and 5c-2e σ bond highlighted in the W-, X-, and M-shaped B 5 units. [Color figure can be viewed at wileyonlinelibrary.com] [Color figure can be viewed at wileyonlinelibrary.com] WWW.C-CHEM.ORG

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“W-X-M” transformations in isomerization of B39− borospherenes

Cited by 16 publications

References 52 publications

Many-body perturbation theory calculations using the yambo code

Many-body perturbation theory calculations using the yambo code

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Fluxional Bonds in Planar B₁₉⁻, Tubular Ta@B₂₀⁻, and Cage‐Like B₃₉⁻

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“W-X-M” transformations in isomerization of B39− borospherenes

Cited by 16 publications

References 52 publications

Many-body perturbation theory calculations using the yambo code

Many-body perturbation theory calculations using the yambo code

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Fluxional Bonds in Planar B19−, Tubular Ta@B20−, and Cage‐Like B39−

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Product

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Fluxional Bonds in Planar B₁₉⁻, Tubular Ta@B₂₀⁻, and Cage‐Like B₃₉⁻