Concept

Théorie de la fonctionnelle de la densité

Publications associées (1 000)

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Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

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Automated all-functionals infrared and Raman spectra

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Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

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Efficient and insightful descriptors for representing molecular and material space

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Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

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We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

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Disentangling electronic and thermal effects in photoexcited perovskite materials is crucial for photovoltaic and optoelectronic applications but remains a challenge due to their intertwined nature in both the time and energy domains. In this study, we emp ...

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Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

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Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

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State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

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Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

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