Hugh Burton
@hughburton.com
Theoretical chemist studying the quantum properties of molecules.
@royalsociety.org University Research Fellow at @uclchemistry.bsky.social.
Previously @downingcollege.bsky.social and @newcollegeoxf.bsky.social.
www.hughburton.com | x.com/HughGABurton
@royalsociety.org University Research Fellow at @uclchemistry.bsky.social.
Previously @downingcollege.bsky.social and @newcollegeoxf.bsky.social.
www.hughburton.com | x.com/HughGABurton
This work is the prequel for our spin-projected constrained UHF theory introduced in arxiv.org/abs/2412.16458. Some beautiful theory showing how spin symmetry breaking incrementally splits one electron pair at a time. @uclchemistry.bsky.social #CompChem
Spin-Symmetry Projected constrained Unrestricted Hartree-Fock
We introduce an electronic structure approach for spin symmetry breaking and restoration from the mean-field level. The spin-projected constrained-unrestricted Hartree-Fock (SPcUHF) method restores th...
arxiv.org
March 19, 2025 at 9:19 AM
This work is the prequel for our spin-projected constrained UHF theory introduced in arxiv.org/abs/2412.16458. Some beautiful theory showing how spin symmetry breaking incrementally splits one electron pair at a time. @uclchemistry.bsky.social #CompChem