The long-lasting objective of computer simulation of materials is the achievement of accurate knowledge of structural and electronic properties of realistic condensed matter systems. The theoretical investigations restricted to simple models are not sufficient to explore the properties of materials, which are complex in nature. Latest progress in computer technology makes it possible for a realistic description of a wide range of materials. Since then the computational material science has rapidly advanced and expanded into new fields in science and technologies, and computer simulations have come to be an essential implement in many areas of material research. This work focuses on the foundations and practical aspects of computational physics. Most of the methods in computational materials are based on the density functional theory (DFT). Such approach allows one to perform so-called “first-principles” or an “ab-initio” calculation which is direct calculations of material properties from fundamental quantum mechanical theory. Many fundamental properties of materials can be estimated from first principles.

Bimal Kumar Sarkar graduated in physics at Jadavpur University, India and Electrical Engineering at Institute of Engineers (India). He did his Ph.D. form Indian Association for the Cultivation of Science, India. He pursued postdoctoral fellowship at the Department of Chemistry, National Sun Yat-sen University,Taiwan. Afterward he visited in research positions at NSYSU, Taiwan, UCLA, USA, Max Planck Institute, Germany,Czech Technical University, Slovak Technical University. At present, he is Professor in Physics and Dean at Galgotias University, India with activity in research and teaching. He is involved in the field of Computational Physics. In November 2017, he had 111 articles published in international peer reviewed journals and conference proceedings.