（中文）多场多尺度仿真

Teacher

Prof Yuzheng Guo, Prof Zhaofu Zhang

First day of classes

7/1

Last day of classes

7/17

Course Credit

16

Course Description

Course Introduction

This course is an undergraduate-level course that covers the fundamentals of multi-field, multi-scale simulation methods, including density functional theory (DFT), molecular dynamics (MD), and finite element method (FEM). The course will also introduce the latest developments in the application of machine learning (ML) to simulation and modeling. Students will learn how to apply these methods to solve real-world problems in science and engineering.

Objective

·Understand the principles of DFT, MD, and FEM

·Learn how to apply these methods to solve problems in materials science and electrical engineering

·Understand the basics of machine learning and its application to simulation and modeling

·Develop skills in programming and simulation using languages such as Python, Fortran, and MATLAB

·Apply multi-field, multi-scale simulation methods to solve real-world problems

Assignments (essay or other forms)

On-line programming and reports.

Text Books and Reading Materials

Textbooks:

1."Density Functional Theory: A Practical Introduction" by R. M. Martin and J. M. Soler

2."Molecular Dynamics Simulations: Elementary Methods" by M. P. Allen and D. J. Tildesley

3."The Finite Element Method: A Practical Course" by T. J. R. Hughes

4."Machine Learning for Materials Science" by R. M. Wentzcovitch and J. R. Chelikowsky

5."Computational Materials Science: From Ab Initio to Multiscale" by J. R. Chelikowsky and M. I. Baskes

Journal Articles:

1."Density Functional Theory: An Overview" by R. M. Martin, Rev. Mod. Phys. 68, 601 (1996)

2."Molecular Dynamics Simulations of Materials Properties" by M. P. Allen and D. J. Tildesley, J. Chem. Phys. 123, 104502 (2005)

3."Finite Element Methods for Materials Simulation" by T. J. R. Hughes, Comput. Meth. Appl. Mech. Engrg. 196, 1 (2006)

4."Machine Learning for Materials Design" by R. M. Wentzcovitch and J. R. Chelikowsky, NPJ Comput. Mater. 3, 22 (2017)

5."Multiscale Modeling of Materials" by J. R. Chelikowsky and M. I. Baskes, J. Phys.: Condens. Matter 29, 343201 (2017)

Online Resources:

1.The Materials Project: A comprehensive online resource for materials simulation and analysis

2.The Open Source Molecular Dynamics (OpenMM) software: A free and open-source molecular dynamics software

3.The Finite Element Method (FEM) tutorial by the University of California, Berkeley

4.The Machine Learning for Materials Science (MLMS) workshop by the Materials Research Society

5.The Multiscale Modeling of Materials (MMMS) workshop by the National Science Foundation

Software and Tools:

1.NWChem: A free and open-source quantum chemistry software

2.Quantum ESPRESSO: A free and open-source DFT software

3.VASP: A free and open-source DFT software

4.OpenMM: A free and open-source molecular dynamics software

5.COMSOL: A commercial FEM software

6.MATLAB: A commercial programming language and software

7.Python: A free and open-source programming language and software