NTPoly
Bibliography
[1]

Matt Challacombe. A simplified density matrix minimization for linear scaling self-consistent field theory. The Journal of chemical physics, 110(5):2332–2342, 1999.

[2]

WanZhen Liang, Chandra Saravanan, Yihan Shao, Roi Baer, Alexis T Bell, and Martin Head-Gordon. Improved fermi operator expansion methods for fast electronic structure calculations. The Journal of chemical physics, 119(8):4117–4125, 2003.

[3]

John M Millam and Gustavo E Scuseria. Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations. The Journal of chemical physics, 106(13):5569–5577, 1997.

[4]

Anders MN Niklasson. Expansion algorithm for the density matrix. Physical Review B, 66(15):155115, 2002.

[5]

Adam HR Palser and David E Manolopoulos. Canonical purification of the density matrix in electronic-structure theory. Physical Review B, 58(19):12704, 1998.

[6]

Lionel A Truflandier, Rivo M Dianzinga, and David R Bowler. Communication: Generalized canonical purification for density matrix minimization, 2016.