There are various methods in Computational Physics (Hartree fock, DFT, Molecular Dynamics etc) to calculate properties of materials. To understand basics of DFT 'Electronic structure(Basic Theory and Practical Methods)' by Richerd M. Martin is good one. And for how to do calculation using any available DFT codes 'Density Functional Theory (A Practical Introduction' by David S. Sholl and Janice A. Steckel is good one.

Dear Ali, in the beginning stage also useful 'Computation in Modern Physics ' 3rd Edition

Edited by: William R Gibbs (New Mexico State University, USA)

See also link:

Free Computational Physics Books Download | Ebooks Online

www.freebookcentre.net › Physics Books

Hi, I think this book will be useful for your study: " Razavy, Mohsen (2003). Quantum Theory of Tunneling. World Scientific".

Hi,

To reduce the time of reading and understanding, I suggest the following ; http://www.castep.org/Main/HomePage

Then, you have to consult Ducumentation and Online tutorials