INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

In 1929, the physicist Paul Dirac wrote, “The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

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 ...

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 ...

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 ...

Nearly a third of US supercomputer time is spent on molecular modeling, a way to test-drive new drugs and materials on the computer before making them in the lab. The most accurate approach is the ...

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

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 ...