HSE12 implementation in libxc

Software · Mon May 13 00:00:00 EDT 2013

DOI:https://doi.org/10.11578/dc.20210521.59· OSTI ID:1231699 · Code ID:57137

Moussa, Jonathan E.

This piece of software is a new feature implemented inside an existing open-source library. Specifically, it is a new implementation of a density functional (HSE, short for Heyd-Scuseria-Ernzerhof) for a repository of density functionals, the libxc library. It fixes some numerical problems with existing implementations, as outlined in a scientific paper recently submitted for publication. Density functionals are components of electronic structure simulations, which model properties of electrons inside molecules and crystals.

• Short Name / Acronym: LIBXC.HSE12
• Project Type: Open Source, No Publicly Available Repository
• Site Accession Number: 5063
• Software Type: Scientific
• License(s): Other
• Programming Language(s): C, any up-to-date compiler should suffice
• Research Organization: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE

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  Primary Award/Contract Number:

  AC04-94AL85000
• DOE Contract Number: AC04-94AL85000
• Code ID: 57137
• OSTI ID: 1231699
• Country of Origin: United States