Integral functionals based on convex normal integrands are minimized subject to finitely many moment constraints. The integrands are assumed to be strictly convex but not autonomous or differentiable.

The energy functionals and variational principles used to govern the work-energy transformation processes of perfectly electric conducting (PEC) entire-structures and sub-structures are studied. It is ...

In summary, the introduction of universal neural functionals represents a significant stride in the advancement of weight-space modeling, offering a versatile and effective framework for addressing ...

Free energy functionals of the Ginzburg–Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn–Hilliard and ...

There is a function libxc.define_xc_ which according to the documentation allows the user to define his own custom functional pyscf documentation. I wanted to check on the definitions of some ...

Add a description, image, and links to the density-matrix-functionals topic page so that developers can more easily learn about it ...

Citation: Barone V, Ceselin G, Fusè M and Tasinato N (2020) Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals.

In general, the more recently developed functionals are systematic improvements over older ones. However, when considering the response of the electron density to binding, we find that LDA and PBEsol ...

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional ...