Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

Chemical reactivity lies at the heart of understanding molecular transformations, and Conceptual Density Functional Theory (CDFT) provides a robust framework for quantifying and predicting such ...

This is a preview. Log in through your library . Abstract Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such ...

Power functional theory is a new approach that makes it possible to describe precisely the dynamics of many-particle systems over time. Physicists at the University of Bayreuth are among the ...