A noncollinear functional ensemble based on multi-collinear approach

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

GNU Lesser General Public License v3.0

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A noncollinear functional ensemble based on multi-collinear approach #337

Closed YuleZhang936 closed 3 days ago

YuleZhang936 commented 6 days ago

This PR is to merge a noncollinear functional ensemble NCXC programmed by Xiaoyu Zhang into ABACUS. NCXC is based on the multi-collinear approach published on PHYSICAL REVIEW RESEARCH 5, 013036 (2023). This ensemble can currently support LDA and GGA and can be elaborated to mGGA and hybrid functional in the future. Xiaoyu Zhang