ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Ab initio atomistic thermodynamics for surfaces: A primer

J. Rogal, K. Reuter.

Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights., (2007)

Rational design and advancement in materials science will ultimately rely on an atomic-scale understanding of the targeted functionality. Corresponding modeling must then address the behavior of electrons and the resulting interactions (often expressed in the terminology of chemical bonds) that govern the elementary processes among the atoms and molecules in the system. Modern electronic structure theory methods like density-functional theory (DFT) [1-5] have matured to a standard tool for this task, allowing a description that is often already accurate enough to allow for a modeling with predictive character. These techniques are referred to as first-principles (or in latin: ab initio) to indicate that they do not rely on empirical or fitted parameters, which then makes them applicable for a wide range of realistic conditions, e.g. realistic environmental situations of varying temperatures and pressures [6].

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