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, ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

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, ...

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 ...

Suggested Citation:" Executive Summary." National Research Council. 2003. Frontiers in High Energy Density Physics: The X-Games of Contemporary Science. Washington, DC: The National Academies Press.

Researchers have applied physics theory and calculations to predict the presence of two new phenomena -- interspecies radiative transition (IRT) and the breakdown of the dipole selection rule -- in ...

At the most fundamental level, first-principles quantum mechanical methods are remarkably successful in describing the structure and electronic and vibrational excitations that determine the ...