Module – Computational Materials Science

Fascinating physical or chemical mechanisms lend materials their functional properties. These mechanism often take place at the atomic or microscopic scale and involve the interplay of the materials elementary entities, like atoms, electrons or entire functional units. Modelling of materials properties and processes at the quantum mechanical level or by molecular mechanics simulations complements challenging experiments and has proven indespensible for unravelling the underlying fundamental physics and chemistry. The module “Computational Materials Science” introduces to modern modelling approaches ranging from density functional theory to molecular mechanics, and addresses the underlying fundamental theories.

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