Shafiq Ur Rehman

Shafiq Ur Rehman

Computational Physicist and Material Science Engineer

Computational Materials Science Course-1

Graduate Course, Shenzhen University, Shenzhen, China, 2020

This Course provided graduate students with hands-on training in computational materials science. Topics included:

Course contents

  • Brief Introduction of Computataional Materials Science
  • Basic Concept of Solids
  • Installation and practices with visulizationa and SSH tools
  • Linux commands-part-1
  • Get famalier with supercomputer use and start your firts VASP job
  • Introduction of Density Functional theory
  • Input and output files of VASP-Part-1
  • Input and output files of VASP-Part-2
  • Properties calculation with VASP-Thermodynamics of molecules and metals
  • Properties calculation with VASP-Thermodynamics of semiconductors and insulators
  • Properties calculation with VASP-DOS and band structure
  • Properties calculation with VASP-Raman spectrum
  • Properties calculation with VASP-phonon dispersion, phonon DOS, and thermal properties
  • Linux commands_Part-2
  • Properties calculation with VASP-transition state and activation barrier
  • Properties calculation with VASP-ab-initio molecular dynamics
  • Properties calcularion with VASP-quasiparticle effects
  • Properties calcularion with VASP-exciton effects
  • Structure building using Materials Studio-Part–1
  • Structure building using Materials Studio-Part2
  • Home work answers and mini answer

Course Structure

  1. Weekly lectures (2 hours)
  2. hands on practice (linux supercomputer server)
  3. Daily home works
  1. J. Hafner, C. Wolverton, and G. Ceder; Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research, https://doi.org/10.1557/mrs2006.174
  2. A. E. Mattsson et al., Designing meaningful density functional theory calculations in materials science—a primer, http://doi.org/10.1088/0965-0393/13/1/R01
  1. Density Functional Theory: A practical approach, David Sholl and Janice A Steckel, 2009 (ISBN-13: 978-0470373170) 2.Introduction to Computational Materials Science: Fundamentals to Applications, Richard Lesar, 2013 (ISBN-13: 978-0521845878)
  2. Materials Modelling using Density Functional Theory: Properties and Predictions, Giustino Feliciano, 2014 (ISBN-13: 978-0199662449)