Electronic properties of crystal structureMaterials Simulation on the Nanoscale

Course Description

Density functional theory (DFT) is a computational quantum mechanical modellingmethod used in physics, chemistry and materials science to investigate the electronicstructure of many-body systems, inparticular atoms, molecules, and the condensed phases. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. The Nobel Prize in Chemistry 1998 was divided equally between Walter Kohn "for his development of the density-functional theory" and John A. Pople "for his development of computational methods in quantum chemistry."

In this course,  we will introduce the basic theory of DFT and how to use DFT software VASP to investigate the mechanical, electronic, vibriational perperties of materials as well as  the transition state of a chemical reaction. Based on this course, graduated students can understand the basic theory of DFT and apply this method to their research topics.


  Prof. Bin Shan

  Lect. Yanwei Wen


HUST Course Number

As Taught in

Fall 2020



graduate and Ph.D

Text Book

The reference text book is 《材料学的纳米尺度计算模拟:从基本原理到算法实现》. The book and the course lectures are complementary to each other, though there is more detail and comprehensive description in the book about some topics. It is available from jd.com 

Course calendar and lecture notes


Lecture Main Content Resource Homework
1 Introduction of computational methods Lecture01.pdf  
2 Linux Introduction: installation, common linux commands


ssh client download: Putty

3 Linux continued: File permissions; shells; Introduction of VASP and running your first VASP job! Lecture03.pdf  
4 Calculating molecular structures, binding energies, orbitals, and charge densities Lecture04.pdf Q
5 Moluculer orbitals, charge densities, bader change, and building molecules from online databases Lecture05.pdf  
6 Modelling of materials structures Lecture06.pdf Q
7 Lattice constant of crystal Lecture07.pdf  
8 Elastic constant of bulk materials Lecture08.pdf Q
9 Point defects: vacancies and interstitials Lecture09.pdf  

Electronic properties of crystal structure

Scripts and control file: toband drawband BANDCTR

Lecture10.pdf Q

DOS calculation

12 Surface: Surface models; Surface energies, Nanocrystal shapes Lecture12.pdf Q
13 Bond analysis Lecture13.pdf  
14 Adsorption Lecture14.pdf  
15 Lectures on machine learning Lecture15.pdf  
16 STM simulation Lecture16.pdf