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 ...
Nature

Condensed Matter Modelling and Density Functional Theory

Condensed matter modelling encompasses a spectrum of methodologies aimed at deciphering the intimate properties of solids and liquids by combining rigorous quantum mechanical theory with computational ...
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 comprehensive review of artificial intelligence (AI) techniques integrated ...
Nature

Density Functional Theory and Chemical Reactivity

Density Functional Theory (DFT) has emerged as a cornerstone in modern computational chemistry, offering a robust framework to predict and elucidate molecular structures and reaction mechanisms. By ...
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 ...
EurekAlert!

Figure 4: Density Functional Theory (DFT) calculations of CO₂ hydrogenation on the surfaces of pure iron sulfide and manganese-doped iron sulfide. (IMAGE)

Figure 3: Simulated reaction of metal-doped iron sulfides catalyzing the H₂-driven reduction of CO₂ under various terrestrial hot spring conditions. Figure 4: Density Functional Theory (DFT) ...
pv magazine International

New design specifications for sodium-ion batteries

U.S. scientists used density functional theory to reveal how sodium ions are stored in nanoporous carbon anodes for sodium-ion batteries, identifying dual ionic and metallic storage mechanisms within ...
Frontiers

Computational and Experimental Insights into Electro- and Photocatalytic Materials for Sustainable Energy Conversion

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO2 reduction, oxygen ...