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 ...
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 ...
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 ...
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!

Improving density functional theory one flaw at time

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
C&EN

Machine learning solves a long-standing DFT problem

Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...
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) ...