Edited by
Jorge Seminario, Department of Chemical Engineering, Texas A&M University, College Station, TAMU 3122, TX, USA
Description
The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic
level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials
with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing
large savings in time and money greatly benefits the specialist or designer of new materials.
The range of areas where DFT is applied
has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope
of the 22 chapters in this book amply testifies to this.
Included in series
Theoretical and Computational Chemistry
