Density functional theory embedding with the orthogonality constrained basis set expansion procedure

228. T. Culpitt, K. R. Brorsen, and S. Hammes-Schiffer, “Density functional theory embedding with the orthogonality constrained basis set expansion procedure,” J. Chem. Phys. 146, 211101 (2017).

Multicomponent density functional theory embedding formulation

212. T. Culpitt, K. R. Brorsen, M. V. Pak, and S. Hammes-Schiffer, “Multicomponent density functional theory embedding formulation,” J. Chem. Phys. 145, 044106 (2016).