4 papers
Developing fast, accurate and spin pure calculations of organic diradical electronic structure
Joseph T. Kielty, Hugh G. A. Burton, Timothy J. H. Hele
Organic diradical molecules have emerged in recent years as highly promising candidates for next generation optoelectronic and quantum information technologies. As efforts continue…
Low-rank compression of two-electron reduced density matrices
Kemal Atalar, Hugh G. A. Burton, Andreas Grüneis +1
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workf…
Spin-Generator Coordinate Method for Electronic Structure
Amir Ayati, Hugh G. A. Burton, Patrick Bultinck +1
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluct…
Spin-Symmetry Projected constrained Unrestricted Hartree-Fock
Amir Ayati, Hugh G. A. Burton, Stijn De Baerdemacker
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…