geometryoptimointi
Geometryoptimointi, often translated as geometry optimization, is a fundamental concept in computational chemistry and materials science. It refers to the process of finding the lowest energy arrangement of atoms within a molecule or crystal structure. This lowest energy configuration corresponds to the most stable geometric structure.
The process typically involves an iterative approach. A starting geometry is chosen, and its energy is calculated
Various algorithms exist for geometry optimization, including steepest descent, conjugate gradient, and quasi-Newton methods. The choice
Geometry optimization is crucial for understanding chemical reactions, predicting molecular properties, and analyzing crystal structures. It