165.163 Introduction to Atomistic Calculations
This course is in all assigned curricula part of the STEOP.
This course is in at least 1 assigned curriculum part of the STEOP.

2021W, VU, 2.0h, 3.0EC
TUWEL

Properties

  • Semester hours: 2.0
  • Credits: 3.0
  • Type: VU Lecture and Exercise
  • Format: Distance Learning

Learning outcomes

After successful completion of the course, students are able to:

  • describe the dynamics of an atomistic system in the context of classical and quantum mechanics
  • develop software-based solutions for simple atomistic problems
  • design calculations that span several levels in the description of matter
  • discuss with chemists about the design and implementation of theoretical chemistry software
  • take part productively in more advanced courses

Subject of course

  • Quantum and classical description of atomistic systems
  • The Hartree-Fock method
  • Density functional theory
  • Monte Carlo methods in theoretical chemistry
  • Molecular dynamics
  • Connection between atomistic simulations and thermodynamics
  • Scale-bridging simulation
  • Review of open-source software for atomistic simulations

Teaching methods

The guiding thread of each unit in the course will be the solution of a particular class of problems by means of atomistic calculations. The required theoretical knowledge will be succintly presented. Possible implementations and example applications will be emphasized instead.

Due to the specific restrictions affecting this edition of the course, teaching will be done online. Lectures will be uploaded as videos at the beginning of each week, with an exercise attached to each new video. At the end of the week there will be an online questions-and-answer session, and the students will be asked to hand in their solutions to the exercise by the start of the next week.

Mode of examination

Oral

Lecturers

Institute

Course dates

DayTimeDateLocationDescription
Fri10:00 - 11:3015.10.2021 - 28.01.2022 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Introduction to Atomistic Calculations - Single appointments
DayDateTimeLocationDescription
Fri15.10.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri22.10.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri29.10.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri05.11.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri12.11.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri19.11.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri26.11.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri03.12.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri10.12.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri17.12.202110:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri14.01.202210:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri21.01.202210:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting
Fri28.01.202210:00 - 11:30 Online: https://tuwien.zoom.us/j/92042516794?pwd=R29uQWljcGwxb2Q2Tzk1SlB4TjhhQT09Online question-and-answer meeting

Examination modalities

To complete the course successfully, the students must pass an oral exam. The progress of students will be monitored by means of homework.

Course registration

Begin End Deregistration end
01.08.2021 17:00 30.11.2021 10:00 30.11.2021 10:00

Curricula

Study CodeSemesterPrecon.Info
066 646 Computational Science and Engineering

Literature

No lecture notes are available.

Previous knowledge

Linear algebra, linear differential operators, series and integrals, foundations of chemistry

Language

English