English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

The recursive polynomial expansion for construction of a density matrixapproximation with rigorous error control [J. Chem. Phys. 128, 074106 (2008)]is implemented in the quantum chemistry program Ergo [SoftwareX 7, 107 (2018)]using the Chunks and Tasks matrix library [Parallel Comput. 57, 87 (2016)]. Theexpansion is based on second-order polynomials and accelerated by thescale-and-fold technique [J. Chem. Theory Comput. 7, 1233 (2011)]. We evaluatethe performance of the implementation by computing the density matrix from theFock matrix in the large-scale self-consistent field calculations. Wedemonstrate that the amount of communicated data per worker process tends to aconstant with increasing system size and number of computer nodes such that theamount of work per worker process is fixed.

Efficient computation of the density matrix with error control on distributed computer systems