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In current era, the innovative novel materials are playing a vital role in science, Technology, medical field and in our day to day life. The computational codes are very helpful tool for the materials science researchers, to propose novel sophisticated materials. Tools are enable high throughput atomistic, model development and DFT (Density Functional Theory) simulations. First Principles calculations, particularly calculations based on DFT, have been broadly established as in atomic, molecular and nowadays even in nano scale materials design. First Principles calculations carried out in a high-performance computing background have been used to cause large materials databases with thousands of records and more. The rapid amplification of computational materials is one of the important tool to develop advanced materials database systems to make sure efficient data storage, organization, query, staging and exploitation.The novel materials through computer simulations are proposed from the parent/existing materials.
About the author
Dr.D.S.Jayalakshmi trabalha como Professor Assistente no Departamento de Física no Instituto de Ciência e Tecnologia de Sathyabama. Publicou os seus resultados de investigação em muitas revistas de renome. O seu campo de interesses são os materiais supercondutores, materiais termoeléctricos, materiais magnéticos e spintrónicos.
