Density Functional Theory with Quantum Espresso

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  Skill Level: Beginning

  Workload: 3 hours total 

  Topic:  Density Functional Theory

  Overview: Densıty Functional Theory (DFT) is the most commonly used quantum mechanics-based method in numerical materials science. Due to its versatility, utility, and relative low cost, many software suites available free of charge or with a license implement DFT. Quantum Espresso is one of the oldest open course DFT software suites which can be used to calculate structural, electronic, magnetic and thermal properties.

  Course Description: This course aims to briefly introduce the audience to the basics of DFT from a theoretical and practical point of view. The basic I/O structure of Quantum Espresso is discussed, followed by two hands-on exercises.

  Course Content: 

  1. Basics of DFT

  2. Practicalities of DFT

  3. I/O Structure of Quantum Espresso

  4. Two hands-on exercises

  Who Should Enroll: Students and practitioners of Materials Science, Physics, Chemistry, Engineering

  Prerequisite: Familiarity with basic Quantum Physics, basic knowledge of Linux commands and HPC systems.

  Tools, libraries, frameworks used: Quantum Espresso, XCrysDen 

  Learning Objectives: By participating in this course, you will learn: 

                                      Basics of DFT

                                      Practical Aspects of a DFT calculation

                                      Basic calculations in Quantum Espresso

  About the instructor: Dr Hande Toffoli received her BSc in Physics in 1999 from Middle East Technical University, Ankara, Türkiye. She then moved to the USA and got her PhD in Condensed Matter Physics in 2005 from Cornell University. After a year-long postdoc in SISSA, Italy, she accepted a position at Middle East Technical University as a faculty member in Physics. Her research on numerical materials science includes heterogeneous catalysis, surface science, 2D materials and other problems relevant to industrial applications.

   

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