Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3603445
Keywords
density functional theory; molecular electronic states; Newton method; orbital calculations
Funding
- Magnus Ehrnrooth foundation [MA2010n3]
Ask authors/readers for more resources
We compare three different methods for direct energy minimization in electronic structure calculations where the gradient of the energy functional with respect to the molecular orbitals is available. These methods make use of the preconditioned gradient to increase robustness. An orbital transformation is used to ensure that the orthogonality constraint on the orbitals remains satisfied when using standard minimization methods. In addition, we propose an adaptive scheme for estimating the curvature of the energy functional to increase the performance of a line search free quasi-Newton method. We show that the performance of all methods is similar when robustness of the methods is ensured. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3603445]
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available