3.1 Broyden-Fletcher-Goldfarb-Shanno (BFGS) method: For geometry optimization using LDA, DMOL 3 employs algorithms such as quasi-Newton , specifically the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method, to minimize the total energy of the system with respect to atomic positions. This is typically achieved by iterating over different geometries until the forces acting on the atoms are sufficiently small, indicating that the system is at or near a local minimum in the potential energy surface.