Morin J., Pelletier K.M. (Eds.) Density Functional Theory: Principles, Applications and Analysis

Nova Science Publishers, Inc., New York, USA, 2013. – ISBN: 1624179541Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications and analysis of Density Functional Theory (DFT). Topics discussed include density functional treatment of interactions and chemical reactions at interfaces; applications of DFT calculations to lithium carbenoids and magnesium carbenoids; thermoelectric properties of low-dimensional materials by DFT; using DFT computations on the radical scavenging activity studies of natural phenolic compounds; polarizability of C₆₀/C₇₀ fullerene [2+1]- and [1+1]-adducts; DFT application to the calculation of properties of di- and trimethylnaphthalenes; transport calculations of organic materials; the evolution of DFT; the capabilities of DFT for materials design of alloys; and the fundamentals of energy density functionality in nuclear physics.Density Functional Treatment of Interactions and Chemical Reactions at Interfaces
Applications of Density Functional Theory Calculations to Lithium Carbenoids and Magnesium Carbenoids
On the Prediction of Thermoelectric Properties of Low-Dimensional Materials by Density functional Theory
On the Use of DFT Computations to the Radical Scavenging Activity Studies of Natural Phenolic Compounds
Polarizability of C₆₀ /C₇₀ Fullerene [2+1]- and [1+1]-Adducts: A DFT-Prognosis
The Application of Density Functional Theory to Calculation of Properties of Environmentally Important Species Di- and Trimethylnaphthalenes
Transport of Organic Materials from Molecules to Organic Semiconductors
Modern Density Functional Theory A Useful Tool for Computational Chemists
Alloy-Based Design of Materials from First Principles: An Application to Functional Hard Coatings
Energy Density Functional Theory in Nuclear Physics