(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 ...

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

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, ...

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 ...

Understanding how molecules interact with metal surfaces is fundamental to catalysis and surface chemistry. However, traditional computational methods face a trade-off: achieving high accuracy often ...

“Today’s most popular method for calculating the electronic structure of atoms, molecules, liquids, solids, and plasmas began as a bold hypothesis: The electron density distribution completely ...

A new technical paper titled “Strain engineering in 2D FETs: Physics, status, and prospects” was published by researchers at UC Santa Barbara. “In this work, we explore the physics and evaluate the ...

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 ...

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...