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.

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