The convexity condition of density-functional theory

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The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied ...

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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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The convexity condition of density-functional theory

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Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Microscopic picture of paraelectric perovskites from structural prototypes

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

Roadmap on Machine learning in electronic structure

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Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Polarons free from many-body self-interaction in density functional theory

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Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Koopmans Spectral Functionals in Periodic Boundary Conditions