Basic concepts of Density Functional Theory: Electronic structure calculation

24th Condensed Matter Days National Conference

Sharma, B. Indrajit^1

Department of Physics, Assam University Silchar, India^1

关键词: Appropriate materials;    Basic concepts;    Computer generated;    Electronic structure calculations;    Technological applications;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/765/1/012004/pdf
DOI  :  10.1088/1742-6596/765/1/012004

来源: IOP

【 摘 要 】

We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out.