Implement optimal damping algorithm (ODA)

susilehtola / OpenOrbitalOptimizer

Open Orbital Optimizer

7 stars 2 forks source link

Implement optimal damping algorithm (ODA) #12

Open susilehtola opened 6 months ago

susilehtola commented 6 months ago

The optimal damping algorithm (ODA) can be used to converge calculations with fractional occupations at the Fermi level, and is a useful addition to the library.