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/

Zendy Open

Presents the pdf analysis as premium feature

PDF Analysis

Insights

Presents the summarisation as premium feature

Summarisation

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

As the second component of SPARC (Simulation Package for Ab-initio Real-spaceCalculations), we present an accurate and efficient finite-differenceformulation and parallel implementation of Density Functional Theory (DFT) forextended systems. Specifically, employing a local formulation of theelectrostatics, the Chebyshev polynomial filtered self-consistent fielditeration, and a reformulation of the non-local force component, we develop afinite-difference framework wherein both the energy and atomic forces can beefficiently calculated to within desired accuracies in DFT. We demonstrateusing a wide variety of materials systems that SPARC achieves high convergencerates in energy and forces with respect to spatial discretization to referenceplane-wave result; exponential convergence in energies and forces with respectto vacuum size for slabs and wires; energies and forces that are consistent anddisplay negligible `egg-box' effect; accurate properties of crystals, slabs,and wires; and negligible drift in molecular dynamics simulations. We alsodemonstrate that the weak and strong scaling behavior of SPARC is similar towell-established and optimized plane-wave implementations for systemsconsisting up to thousands of electrons, but with a significantly reducedprefactor. Overall, SPARC represents an attractive alternative to plane-wavecodes for performing DFT simulations of extended systems.

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems