About the book
Density Functional Theory (DFT) has been applied for at last 20 years in several simulation levels for investigation of atomic and molecular dynamics, and so enlarging the computational chemistry area. We can say that DFT is a great advance for electronic and structural simulations, both for molecules and solids. The main point of such success is the implementation of electronic density as a source of information used to calculate molecular properties, including the wave function as described by Schrödinger equation. However, this change of paradigm had two consequences: the discovery of functionals is strongly associated with the relationship between total energy and electronic density, and the big problem is to know a single functional for any discrete or solid system. Even though DFT is incomplete because the functional is not described completely, it has reached a large number of peer-reviewed manuscripts during the last decades, however the application in the area of material chemistry is very recent. By searching such manuscripts in several databases, we can find the number of 339,990 manuscripts on DFT calculations; 212,079 manuscripts in the last 10 years, and 133,153 in the last 5 years. More specifically, the number of manuscripts on DFT calculations in material chemistry is close to a total of 96,770, and in the last 10 years near 60,702 (62.7%) manuscripts were published, whereas from these last manuscripts 43,074 (44.5%) were published in the last 5 years; all manuscripts are from the peer-reviewed category. Therefore, it is very clear that DFT calculations have been extensively applied in material chemistry in the very recent years; obviously, this connection between DFT calculations and materials applications is a great future promise for scientific development in this incredible research field with an enormous potential to change the world. For this reason, it is very important to implement computational analysis based on DFT for a wide range of materials properties, from structure to magnetic properties, and so on. The purpose of this book is show a set of recent computational tools applied from DFT formalism in important areas of material chemistry.