geometry optimization

How is Geometry Optimization Performed?

Geometry optimization is typically performed using computational methods such as Density Functional Theory (DFT) or molecular mechanics. These methods involve iterative calculations where the positions of atoms are adjusted to minimize the total energy of the system. The process continues until the forces acting on the atoms are close to zero, indicating that the system has reached a local minimum in its potential energy surface.

Frequently asked queries:

Partnered Content Networks

Relevant Topics