Nanowerk

Density Functional Theory (DFT) for open-shell molecules: Spin calculations

(Nanowerk News) The review paper on the consideration of spin in density functional theory (DFT), published by the scientists Dr. Christoph Jacob from the Center for Functional Nanostructures (CFN) of ...
Nature

Density Functional Theory and Its Applications in Fluid Systems

Density functional theory (DFT) has emerged as a robust computational framework for analysing fluid systems at the molecular level, offering detailed insights into phase behaviour, interfacial ...
C&EN

Density functional theory heads the wrong way

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 ...
Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

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 ...
AZOM

Density Functional Theory Applied to Optoelectronical Properties of Graphene

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...
C&EN

Density functional theory error discovered

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...
EurekAlert!

An AI–DFT integrated framework accelerates materials discovery and design

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...
EurekAlert!

Density functional theory took a wrong turn recently

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 ...
CU Boulder News & Events

Physics Today artical celebrating “A half century of density functional theory” features as one of two DFT illustrative abilities our recent Nature Chemistry work

“Today’s most popular method for calculating the electronic structure of atoms, molecules, liquids, solids, and plasmas began as a bold hypothesis: The electron density distribution completely ...
CU Boulder News & Events

Density functional theory

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 ...
Mirage News

AI-DFT Framework Speeds Up Materials Discovery

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...