Density Functional Theory

Density Functional Theory: Fundamental Theory, Key Methods, and Applications provides a thorough and detailed explanation and overview of this important computational quantum mechanical modelling method and its applications. Where much of the previous literature has been rather impenetrable, the chapters are structured so as to be much easier to understand and more accessible to the target audience seeking to understand DFT.Split into three distinct sections, the book firstly examines foundational knowledge surround DFT, examining some of its key concepts such as the Thomas-Fermi model and Hohenberg-Kohn-Sham theory, looking at exchange-correlation functionals, the advantages and disadvantages of DFT compared to MO theory and other methods, before exploring areas of future DFT development.The second section then examines practical methods and approaches for DFT, looking at the types of density functionals such as LSDA, GGA and meta-GGA functionals, hybrid functionals, DFTB methods, dispersion corrected functionals, Time-Dependent DFT and the Plane-wave approach. It also looks at relations between DFT and ab initio molecular dynamics and the QM/MM approach. The final section then focuses on applications and some useful case studies of use of DFT in different areas, whilst weighing up strengths and weaknesses in such applications