Materials 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 《材料學的納米尺度計算模擬:從基本原理到算法實現》. 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

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 Molucule simulation Lecture05.pdf ?
6 Introduction of QM I Lecture06.pdf Q A
7 Introduction of QM II and DFT Lecture07.pdf ?
8 lattice constant of crystal Lecture08.pdf Q A
9 Elastic constant of bulk materials Lecture09.pdf ?
10 Electronic properties of crystal structure Lecture10.pdf ?
11 DOS and STM simulation Lecture11.pdf ?
12 ?Frequency calculation Lecture12.pdf ?
13 ?Li intercalation into carbon materials Lecture13.pdf ?
14 Surface and nanostructures Lecture14.pdf ?
15 Electrochemical calculation Lecture15.pdf ?
16 Nudged elastic band theory Lecture16.pdf ?
? ? ? ?