A generalized-gradient approximation exchange hole model for dispersion coefficients

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Deep heteroscedastic regression involves jointly optimizing the mean and covariance of the predicted distribution using the negative log-likelihood. However, recent works show that this may result in sub-optimal convergence due to the challenges associated ...

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...

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The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

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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 ...

The thermal spin crossover (SCO) phenomenon refers to an entropy-driven spin transition in some materials based on d(6)-d(9) transition metal complexes. While its molecular origin is well known, intricate SCO behaviours are increasingly common, in which th ...

Understanding lake dynamics is crucial to provide scientifically credible information for ecosystem management. In this context, three-dimensional hydrodynamic models are a key information source to assess critical but often subtle changes in lake dynamics ...

Salient object detection is evaluated using binary ground truth (GT) with the labels being salient object class and background. In this study, the authors corroborate based on three subjective experiments on a novel image dataset that objects in natural im ...

A generalized-gradient approximation exchange hole model for dispersion coefficients

Chattez avec Graph Search

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Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

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The convexity condition of density-functional theory

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

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