Nature

Why quantum chemistry is hard

The burgeoning field of quantum information science is not only about building a working device. Already we can learn a lot by thinking about how computation works under the rule of quantum mechanics.
Nanowerk

Quantum shortcut sharpens molecular modeling with density functional theory

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 ...
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 ...
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 ...
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 ...
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) ...