Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?

227. K. R. Brorsen, Y. Yang, M. V. Pak, and S. Hammes-Schiffer, “Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?” J. Phys. Chem. Lett. 8, 2076-2081 (2017).

Calculation of positron binding energies and electron-positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree-Fock method within the nuclear-electronic orbitals framework

220. K. R. Brorsen, M. V. Pak, and S. Hammes-Schiffer, “Calculation of positron binding energies and electron-positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree-Fock method within the nuclear-electronic orbitals framework,” J. Phys. Chem. A 121, 515-522 (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).

Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

193. K. R. Brorsen, A. Sirjoosingh, M. V. Pak, and S. Hammes-Schiffer, “Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems,” J. Chem. Phys. 142, 214108 (2015).

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

192. A. Sirjoosingh, M. V. Pak, K. R. Brorsen, and S. Hammes-Schiffer, “Quantum treatment or protons with the reduced explicitly correlated Hartree Fock approach,” J. Chem. Phys. 142, 214107 (2015).

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems

168. A. Sirjoosingh, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems,” J. Chem. Phys. 139, 034103 (2013).

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation

167. A. Sirjoosingh, M. V. Pak, C. Swalina, and S. Hammes-Schiffer, “Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation,” J. Chem. Phys.139, 034102 (2013).

Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation

155. A. Sirjoosingh, M. V. Pak, and S. Hammes-Schiffer, “Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation,” J. Chem. Phys. 136, 174114 (2012).

Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework

154. C. Swalina, M. V. Pak, and S. Hammes-Schiffer, “Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework,” J. Chem. Phys. 136, 164105 (2012).