# 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 } }

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

#### Figures and Topics from this paper

#### 14 Citations

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory.

- Physics, Medicine
- The Journal of chemical physics
- 2018

Addressing an instability in unrestricted density functional theory direct dynamics simulations

- Physics, Computer Science
- J. Comput. Chem.
- 2019

Car-Parrinello Monitor for more robust Born-Oppenheimer molecular dynamics.

- Physics, Medicine
- Journal of chemical theory and computation
- 2019

The Exploration of Chemical Reaction Networks.

- Computer Science, Chemistry
- Annual review of physical chemistry
- 2020

Minimum Energy Paths and Transition States by Curve Optimization.

- Mathematics, Medicine
- Journal of chemical theory and computation
- 2018

Integrated Reaction Path Processing from Sampled Structure Sequences.

- Computer Science, Physics
- Journal of chemical theory and computation
- 2018

Exploration of Reaction Pathways and Chemical Transformation Networks.

- Chemistry, Physics
- The journal of physical chemistry. A
- 2019

#### References

SHOWING 1-10 OF 73 REFERENCES

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations.

- Chemistry, Medicine
- Journal of chemical theory and computation
- 2016

Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability.

- Chemistry, Medicine
- The Journal of chemical physics
- 2016

Generalized Hartree-Fock Description of Molecular Dissociation.

- Physics, Medicine
- Journal of chemical theory and computation
- 2011

Projected quasiparticle theory for molecular electronic structure.

- Physics, Medicine
- The Journal of chemical physics
- 2011