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 2019



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

Lecture02.pdf Q A
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 A
5 Moluculer orbitals, charge densities, bader change, and building molecules from online databases Lecture05.pdf  
6 Modelling of materials structures Lecture06.pdf Q A
7 Introduction of QM I: a crash course in quantum mechanics; Schrodinger equation; variational principle Lecture07.pdf  
8 Introduction of density functional theory: Born-Oppenheimer approximation; Hohenberg-Kohn theorem; Kohn-Sham equations Lecture08.pdf Q A
9 lattice constant of crystal Lecture09.pdf  
10 Elastic constant of bulk materials Lecture10.pdf Q A

Electronic properties of crystal structure

Scripts and control file: toband drawband BANDCTR

12 DOS calculation Lecture12.pdf Q A
13 Surface I: surface models; surface energies, nanocrystal shapes Lecture13.pdf  
14 Surface II: workfunction; adsorbates; frequency calculations Lecture14.pdf Q
15 Bond analysis Lecture15.pdf  
16 STM simulation Lecture16.pdf