Description
Book SynopsisThe electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.
Table of ContentsIntroduction;
Operators;
Eigenvalues and eigen funtions;
Factorization, time- and spin-dependence;
Variational principle, Lagrange multipliers;
Perturbation theory;
Symmetry and group theory;
The Schrödinger equation and the Born-Oppenheimer approximation;
The Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods;
Basis Sets;
Semiempirical methods;
Creation and annihilation operators;
Correlation effects;
Where are the electrons and atoms?;
Density functional theory;
Some simplifications and technical details;
Green's Function;
Acidity and basicity, hardness and softness;
Periodicity and band structures;
Structure and forces;
Vibrations;
Electronic excitations;
Relativistic Effects;
Molecules and solids in electromagnetic fields;
Impurities;
Surface and interfaces;
Non-periodic, extended systems;
Phase diagrams;
Clusters;
Macromolecules;
Interactions;
Solvation;
Relativistic effects;
