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

Linear scaling quantum chemical methods for Density Functional Theory areextended to the condensed phase at the $\Gamma$-point. For the two-electronCoulomb matrix, this is achieved with a tree-code algorithm for fast Coulombsummation [J. Chem. Phys. {\bf 106}, 5526 (1997)], together with multipolerepresentation of the crystal field [J. Chem. Phys. {\bf 107}, 10131 (1997)]. Aperiodic version of the hierarchical cubature algorithm [J. Chem. Phys. {\bf113}, 10037 (2000)], which builds a telescoping adaptive grid for numericalintegration of the exchange-correlation matrix, is shown to be efficient whenthe problem is posed as integration over the unit cell. Commonalities betweenthe Coulomb and exchange-correlation algorithms are discussed, with an emphasison achieving linear scaling through the use of modern data structures. Withthese developments, convergence of the $\Gamma$-point supercell approximationto the ${\bf k}$-space integration limit is demonstrated for MgO and NaCl.Linear scaling construction of the Fockian and control of error is demonstratedfor RBLYP/6-21G* diamond up to 512 atoms

Linear scaling computation of the Fock matrix. VII. Periodic density functional theory at the Γ point