Constrained Density Functional Theory Calculation with Iterative Optimization
Computational Physics
2018-08-15 v1 Strongly Correlated Electrons
Chemical Physics
Abstract
An iterative optimization approach that simultaneously minimizes the energy and optimizes the Lagrange multipliers enforcing desired constraints is presented. The method is tested on previously established benchmark systems and it is proved to be efficient and accurate. The approach can also be efficiently used when the constraint is not a scalar quantity but a spatially varying function like the charge density distribution.
Cite
@article{arxiv.1806.05746,
title = {Constrained Density Functional Theory Calculation with Iterative Optimization},
author = {D. Kidd and A. S. Umar and K. Varga},
journal= {arXiv preprint arXiv:1806.05746},
year = {2018}
}
Comments
12 pages