At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

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 ...

The difficulty of finding the ground-state properties of a large system of interacting electrons originates both from the exponential dimension of the underlying Hilbert space and from the fermionic ...

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, ...

Nearly a third of US supercomputer time is spent on molecular modeling, a way to test-drive new drugs and materials on the computer before making them in the lab. The most accurate approach is the ...

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 ...

In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...