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

• 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

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.

A video with a full presentation of the contents of a unit will be uploaded to TUWEL every Monday, with an exercise attached. At the end of the week there will be an in-person session to review the most important parts of those contents interactively and to answer questions about the exercise. The  the students will be asked to hand in their solutions to the exercise by the start of the next week.

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

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