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

Identifying MOFs for electrochemical energy storage via density functional theory and machine learning

Electrochemical energy storage (EES) systems demand electrode materials with high power density, energy density, and long cycle life. Metal-organic frameworks (MOFs) are promising electrode materials, ...
Phys.org

Density functional theory's self-interaction correction falters in transition metals, study finds

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, ...
Nature

Putting error bars on density functional theory

Predicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but ...
C&EN

As DFT matures, will it become a push-button technology?

Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...
C&EN

Machine learning helps improve accuracy and efficiency of small-molecule calculations

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...