Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has rece
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contai
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computa
Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian for