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

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}
}