A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

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 ...

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.

Researchers at China University of Petroleum (East China) present a comprehensive AI-driven strategy that enhances the efficiency and reliability of materials research across semiconductors, ...

(a) A feasible route for developing large materials models capable of describing the structure-property relationship of materials. The universal materials model of DeepH accepts an arbitrary material ...

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 ...

FOR CHEMISTS, the quick and simple density functional theory (DFT), which readily generates electron structure predictions for ground-state atoms or molecules, seemed to be one of the best ...