In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most frequently used theory in q

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantu

Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms o

Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computa

Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite materials and