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 403
Course websites: zhugayevych.me/edu/CC, http://skoltech.instructure.com/courses/1737
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 hours: at class, Wednesday, or by appointment
Co-Instructors: Sergey Tretiak, Dmitry Aksenov
T.A.: Nikita Tukachev, Artem Naumov, Artem Sergeev, Giorgio Visentin (office 220 CEST CREI open space area)
IT support: Sergey Matveev (firstname.lastname@example.org, CDISE)
Description: 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:
Assessment (see details here, see grading scheme):
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 details here):