Many published XC functionals are not implemented
Several published density functionals, including Becke's newer ones and wM05-D, are missing from Libxc.
Tier I · Proven The best-established problems.
8 public reports · first reported 22 April 2020 · last reported 20 January 2026
What's going wrong
Researchers and code developers want a range of recently published exchange-correlation functionals that are not yet available in the library, including newer Becke functionals, long-range Minnesota variants, a range-separated PBE form, a Laplacian meta-GGA exchange, and several others.
AI-assisted: written with the help of AI from the reports. The idea report has the full summary.
In the idea report
- The full summary.
- The products the 8 reports are about, and how many came each month.
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