Kohn-Sham density functional theory is one of the most successful theories in chemistry. It is formally rigorous; its relatively low computational cost and competitive accuracy in small and medium-sized systems make it one of the most popular methods in electronic structure calculations, and perhaps the only choice for modeling quantum effects of electrons in large chemical and biological systems.
A high-performance computing researcher has predicted a physical effect that would help physicists and astronomers provide fresh evidence of the correctness of Einstein's general theory of relativity.
Einstein’s Theory of Relativity, has been proven correct in a recent experiment by scientists reports the Telegraph. The Theory of Relativity predicts the speed at which galaxies move toward each other and the rate at which the univ...
Algorithms for density functional theory calculations aren't good at density.
NUS computational scientists have developed a new version of the density functional theory (DFT) to study nanoscale devices.