Tech Xplore

New computational method combines modern density functional with adaptive algorithm to predict semiconductor properties

Semiconductors are central to modern technology. They are used in computer chips, solar cells, sensors, LEDs and ...
Phys.org

Steady-state density functional theory

NUS computational scientists have developed a new version of the density functional theory (DFT) to study nanoscale devices. Electronic devices are getting smaller and incorporating greater ...
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, ...
C&EN

Density functional theory heads the wrong way

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...