A fast fourier transform method for calculating the equilibrium density matrix

Bo Hellsing, Abraham Nitzan*, Horia Metiu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

We calculate the low-temperature quantum density matrix by integrating numerically the Bloch equation. The initial condition is the classical high-temperature value of the density matrix. The integration method uses short "time" propagators computed by a fast Fourier transform method.

Original languageEnglish
Pages (from-to)523-527
Number of pages5
JournalChemical Physics Letters
Volume123
Issue number6
DOIs
StatePublished - 13 Jan 1986
Externally publishedYes

Funding

FundersFunder number
NSF CHE82-06130CHE82-06130
Office of NavalR esearcha ndt heN ationaSl cienceF oundation

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