Finding the best approximation to the exact functional of electron density is the central challenge of density functional theory (DFT). In 2005, Zhao, Schultz and Truhlar paved the way to the ...

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.

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 ...

In 2018, climate simulations were the third-largest use of computing cycles at a leading U.S. supercomputing cluster. The study of quarks and other subatomic particles came in second. Topping the list ...

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 ...

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 ...

(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 ...

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

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, ...

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) ...