Our research demonstrated that the Perdew-Zunger self-interaction correction energy functional is incorrect in the limit of a uniform density, a limit where density functional approximations like the PBE GGA and the SCAN mGGA are exactly correct by construction. We have proposed and tested successful new local scaling approaches that restore this limit and fix problems that have long vexed SIC.
Mapping out the details of a catalytic reaction computationally can dramatically boost understanding of the key mechanisms. Self-interaction errors cause significant problems in the description of key features like reaction barriers. Look here for how FLOSIC improves the description of reactions: DOI: 10.1021/acs.organomet.9b00351, DOI:10.1021/jacs.9b06582
Magnetic exchange couplings involve subtle forces between spins on different atoms, interactions that are often strongly overestimated by standard density functional approximations. Our research has focused on characterizing these errors and investigating how self-interaction corrections can reduce them. Look to these publications for more information: DOI: 10.1063/1.5050809, DOI: 10.1016/j.poly.2019.114194, DOI: 10.1016/j.poly.2019.114182
Standard density functional approximations make hydrogen bonds in water too strong - and ice more dense than water. Our research has focused on improving FLO-SIC calculations to eliminate this over binding. See these publications to learn how more about our calculations: DOI: 10.1073/pnas.1921258117, DOI: 10.1039/C9CP06106A.
Our research demonstrated that the Perdew-Zunger self-interaction correction energy functional is incorrect in the limit of a uniform density, a limit where density functional approximations like the PBE GGA and the SCAN mGGA are exactly correct by construction. We have proposed and tested successful new local scaling approaches that restore this limit and fix problems that have long vexed SIC.
