Theory -- The problem of the structure of matter -- The electronic problem -- Quantum many-body theory : chemical approaches -- Density functional theory -- Exchange and correlation in DFT : approximations and their performances -- Computational methods -- Solving the electronic problem in practice -- Atomic pseudopotentials -- Basis sets -- Electronic structure methods -- Simplified approaches to the electronic problem -- Diagonalization and electronic self-consistency -- First-principles molecular dynamics (Car-Parrinello)
Summary
This textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods
