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

We describe extensions to the siesta density functional theory (dft) code[30], for the simulation of isolated molecules and their absorption spectra.The extensions allow for: - Use of a multi-grid solver for the Poisson equationon a finite dft mesh. Non-periodic, Dirichlet boundary conditions are computedby expansion of the electric multipoles over spherical harmonics. - Truncationof a molecular system by the method of design atom pseudo- potentials of Xiaoand Zhang[32]. - Electrostatic potential fitting to determine effective atomiccharges. - Derivation of electronic absorption transition energies andoscillator stren- gths from the raw spectra produced by a recently described,order O(N3), time-dependent dft code[21]. The code is furthermore integratedwithin siesta as a post-processing option.

Extensions of the siesta dft code for simulation of molecules