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Article

Density-functional geometry optimization of the 150,000-atom photosystem-I trimer.

The Journal of chemical physics - 14 Jan 2006

Canfield Peter, Dahlbom Mats G, Hush Noel S, Reimers Jeffrey R

Abstract excerpt

We present a linear-scaling method based on the use of density-functional theory (DFT) for the system-wide optimization of x-ray structural coordinates and apply it to optimize the 150,000 atoms of the photosystem-I (PS-I) trimer. The method is based on repetitive applications of a multilevel ONIOM procedure using the PW916-31G(d) DFT calculations for the high level and PM3 for the lower level; this method treats...

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Identifiers

PMID: 16422577
DOI: 10.1063/1.2148956

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

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