Canonical density matrix perturbation theory

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Anders M N NiklassonElias Rudberg

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 nonmetallic materials and metals at high temperatures.

References

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Oct 9, 2012·The Journal of Chemical Physics·M J Cawkwell, Anders M N Niklasson
Mar 17, 2015·The Journal of Chemical Physics·Edmond ChowJeff R Hammond
Nov 13, 2012·Journal of Chemical Theory and Computation·M J CawkwellAnders M N Niklasson

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Citations

Feb 24, 2018·The Journal of Chemical Physics·Jolyon Aarons, Chris-Kriton Skylaris
Aug 10, 2017·The Journal of Chemical Physics·Anders M N Niklasson
May 16, 2018·Physical Review. E·Ali Ü C HardalÖzgür E Müstecaplıoğlu
Mar 17, 2020·The Journal of Chemical Physics·Anders M N Niklasson
May 10, 2020·The Journal of Chemical Physics·Joseph C A PrenticeChris-Kriton Skylaris
Apr 3, 2021·Journal of Chemical Theory and Computation·Joshua FinkelsteinAnders M N Niklasson
May 5, 2020·Journal of Chemical Theory and Computation·Anders M N Niklasson
Nov 20, 2018·Journal of Chemical Theory and Computation·Susan M MniszewskiAnders M N Niklasson

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