Phys.org

Density functional theory's self-interaction correction falters in transition metals, study finds

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
Nature

Density functional theory study of mechanical, thermal, and thermodynamic properties of zinc-blende CdS and CdSe

Cadmium chalcogenides (CdX, where X represents sulfur, selenium, and tellurium) are a significant class of semiconductor materials. These materials have garnered substantial research interest due to ...
Phys.org

Physicists develop powerful alternative to dynamic density functional theory

Living organisms, ecosystems and the planet Earth are, from a physics point of view, examples of extraordinarily large and complex systems that are not in thermal equilibrium. To physically describe ...
Nature

Putting error bars on density functional theory

Predicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but ...