Editorial: Advances in Density Functional Theory and Beyond for Computational Chemistry

Abstract

The rapid development of modern computational chemistry has led to a growing need to understand the microscopic mechanisms determining the properties of molecular and solid materials at an atomic level. The interactions between atoms and electrons are governed by the laws of quantum mechanics; hence, accurate and efficient computational methods for solving the quantummechanical equations are needed. The Kohn-Sham density functional theory (DFT) Hohenberg and The real forte of DFT is its favourable price and performance ratio as compared with electron-correlated wave-function-based methods, such as the Mller-Plesset perturbation theory Thus, largescale molecular and solid systems can be studied by DFT with sufficient accuracy, thereby expanding the predictive power inherent in electronic structure theory. As a result, DFT is now by far the most widely used electronic structure method. Although 50 years have passed since the formulation of the Kohn-Sham DFT, many open questions remain, including the mathematical issues in solving the Kohn-Sham equations, the developments of more accurate and efficient density functionals, and applying the DFT calculations to solve more scientific problems. This research topic focuses on covering recent advances within the framework of DFT.

Topics & Concepts