منابع مشابه
Canonical density matrix perturbation theory.
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 equat...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2016
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.94.115108