The book explains the fundamental ideas of density functional theory, and how this theory can be used as a powerful method for explaining and even predicting th

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

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing an

Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behavio