A Practical Guide to Atomistic Modeling

This course covers atomistic modeling fundamentals and the applications to the study of material properties. Topics include intro to clusters, quantum mechanics basics, Hartree-Fock, density function theory, molecular dynamics, and machine learning potential. Each topic contains both theory and hands-on software tutorials of deriving material properties using available softwares (e.g., VASP, PySCF, LAMMPS, DeePMD-kit). Students gain experience applying atomistic modeling to their individual areas of research interest. Individual projects are developed by students throughout the semester. No prior quantum mechanics background is required.