Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...

A review of previous attempts to test hypotheses derived from the functional theory of stratification suggests that to test the theory as formulated by Davis and Moore, the unit of analysis must be ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...

Life is far too long to be taken seriously. But our relationships, like the most beautiful gardens, require a touch of both nature and deliberate cultivation. Perhaps the key is not to escape our ...

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 ...

As anyone who is familiar with personality trait theory knows, researchers have identified a “big five” of dispositional tendencies that reliably predict human behavioral patterns and show up almost ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...