Definition: Density Functional Theory (DFT) is a quantum mechanical modeling method used to investigate the electronic structure of many-body systems, especially atoms, molecules, and the condensed ...

Authors: Logan Burnett and Cheng-Chien Chen Department of Physics INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The ...

Density-functional theory has enjoyed great success in describing many features of the excited states of systems via its time-dependent (TD) extension, TD-DFT. Despite this success, when used with ...

A local density functional theory of the ground electronic states of atoms and molecules is generated from three assumptions: (i) The energy functional is local. (ii) The chemical potential of a ...

A new study by scientists from A.N. Nesmeyanov Institute of Organoelement Compounds, Moscow, Russia, and Temple University, Philadelphia, Pa., USA shows that the density functional theory, the ...