Course title: Computational Chemistry and Materials Modeling

Class hours and location: Term 2, three days per week, Tue/Thu/Fri 9:00-12:00, room 402 (404 on Tue)

Course websites:,

Educational: code MA06008, 8 weeks by 20 hours, 6 ECTS, graduate level (MSc/PhD), core course in Computational Materials Science track

Skoltech address: 3 Nobel St (Yandex Maps), see also public transportaion

Instructor: Andriy Zhugayevych

Office: 223b

Office hours: at class, Wednesday, or by appointment

Phone: 3343


Co-Instructor: Sergey Tretiak

T.A.: Artem Naumov, Dmitry Aksenov, Olga Mazaleva (office 220 CEE CREI open space area)

IT support: Sergey Matveev (, CDISE)

The course provides a graduate level overview of modern atomistic computer simulations used to model, understand and predict properties of technologically important materials. The emphasis is on practical use of techniques, algorithms and programs to bridge theory and applications, from the discovery of materials to their use in real-world technologies. Several laboratories give students direct experience with simulation methods as well as practical knowledge on how to use computational modeling and how to present and interpret results of simulations. Bridges from atomic to complex systems demonstrate potential of different theories to applications relevant to multiple major industries in the future, including nanotechnology and energy.

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

See details here

Assessment rules:

Prerequisites: The course relies on strong undergraduate math/physics background, however no background in computational chemistry is assumed or required. The general background in materials science is provided by Survey of Materials course. See also Background literature and Required software.


Course content

See also Schedule and timeline.