Density Matrix Solvers Trace Resetting

Overview

The DensityMatrixSolversModule contains subroutines that can compute the density matrix from a Hamiltonian using density matrix purification. Two of the methods implemented are of the "Trace Resetting" variety.

Method

The trace resetting methods are similar to McWeeny purification, in that the Fermi function is recursively computed by applying low order polynomials. The trace resetting methods automatically adjust the applied polynomial to ensure that the final matrix has the correct trace value.

How to Cite

The trace resetting methods were first presented in the following publication:

@article{niklasson2003trace,
title={Trace resetting density matrix purification in O (N) self-consistent-field theory},
author={Niklasson, Anders MN and Tymczak, CJ and Challacombe, Matt},
journal={The Journal of chemical physics},
volume={118},
number={19},
pages={8611--8620},
year={2003},
publisher={AIP}
}