Vertex function compliant with the Ward identity for quasiparticle self-consistent calculations beyond GW

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Publications associées (31)

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Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the ...

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Phase transition of layer-stacked borophene under pressure

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Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

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Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

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We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...

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High Permittivity Siloxanes as Promising Materials for Dielectric Elastomer Transducers: From Synthesis to Application

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The wave functions of a disordered two-dimensional electron gas at the quantum-critical Anderson transition are predicted to exhibit multifractal scaling in their real space amplitude. We experimentally investigate the appearance of these characteristics i ...

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Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

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Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densit ...

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Nonempirical hybrid functionals for advanced electronic-structure calculations

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Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

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