Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy.

@article{Vaucher2017SteeringOO,
  title={Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy.},
  author={A. Vaucher and M. Reiher},
  journal={Journal of chemical theory and computation},
  year={2017},
  volume={13 3},
  pages={
          1219-1228
        }
}
  • A. Vaucher, M. Reiher
  • Published 2017
  • Physics, Medicine, Computer Science
  • Journal of chemical theory and computation
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored that multiple self-consistent solutions can exist, several of which may correspond to minima of the energy functional. In addition to the difficulty sometimes encountered to converge the calculation to a self-consistent solution, one must ensure that the… Expand
Car-Parrinello Monitor for more robust Born-Oppenheimer molecular dynamics.
The Exploration of Chemical Reaction Networks.
Minimum Energy Paths and Transition States by Curve Optimization.
Integrated Reaction Path Processing from Sampled Structure Sequences.
Exploration of Reaction Pathways and Chemical Transformation Networks.
...
1
2
...

References

SHOWING 1-10 OF 73 REFERENCES
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability.
Generalized Hartree-Fock Description of Molecular Dissociation.
...
1
2
3
4
5
...