Crash course on Computational Chemistry

Class hours and location: 7.09.2019, 14:30-17:30, room EB-2 3006/3007

Course website: zhugayevych.me/edu/CC/CrashCourse.htm

Skoltech address: 30 Bolshoy Boulevard (Yandex Maps), see also public transportation

Instructor: Andriy Zhugayevych (a.zhugayevych@skoltech.ru, phone 3343, office 223b at 3 Nobel St)

Co-Instructors: Dmitry Aksenov, Sergey Tretiak

T.A.: Nikita Tukachev, Artem Sergeev

IT support: Victor Vysotskii (v.vysotskii@skoltech.ru)

Description: The crash course provides hands-on experience with basic types of calculations in Computational Chemistry using Gaussian, VASP, LAMPPS and optionally other programs. Any other questions on Computational Chemistry will be addressed at short Q&A session.

Intended learning outcomes: At the end of the course, the students will be able to:

• Understand the workflow of commonly used Computational Chemistry codes.
• Prepare input, run the code, and understand the output for Gaussian, VASP, LAMPPS programs.
• Use provided Python/IPython scripts and perform calculations on remote computing facilities.
• Select computational methods adequate for a given materials modeling study.

Prerequisites: The course relies on basic undergraduate math/physics/chemistry background, however no background in computational chemistry is assumed or required. See also required software and download work files for: Gaussian, VASP, LAMMPS.

Course content:

• Introduction and software setup.
• Gaussian: geometry relaxation and basic single point calculations for a molecule; IPython scripts for generating input and processing output.
• VASP: geometry relaxation and basic single point calculations for a crystal; SIMAN package for generating input and processing output.
• LAMMPS: molecular dynamics; MolMod package for generating input and processing output.
• Other topics.