Back to Search Start Over

Canonical density matrix perturbation theory

Authors :
Niklasson, Anders M. N.
Cawkwell, Marc J.
Rubensson, Emanuel H.
Rudberg, Elias
Source :
Phys. Rev. E 92, 063301 (2015)
Publication Year :
2015

Abstract

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical density matrix perturbation theory can be used to calculate temperature dependent response properties from the coupled perturbed self-consistent field equations as in density functional perturbation theory. The method is well suited to take advantage of sparse matrix algebra to achieve linear scaling complexity in the computational cost as a function of system size for sufficiently large non-metallic materials and metals at high temperatures.<br />Comment: 21 pages, 3 figures

Details

Database :
arXiv
Journal :
Phys. Rev. E 92, 063301 (2015)
Publication Type :
Report
Accession number :
edsarx.1503.07037
Document Type :
Working Paper
Full Text :
https://doi.org/10.1103/PhysRevE.92.063301