multicomponent density functional theory

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

239. Y. Yang, T. Culpitt, Z. Tao and S. Hammes-Schiffer, “Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory,” J. Chem. Phys. 149, 084105 (2018).

Multicomponent time-dependent density functional theory: Proton and electron excitation energies

236. Y. Yang, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent time-dependent density functional theory: Proton and electron excitation energies,” J. Phys. Chem. Lett. 9, 1765-1770 (2018).

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

231. Y. Yang, K. R. Brorsen, T. Culpitt, M. V. Pak, and S. Hammes-Schiffer, “Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities,” J. Chem. Phys. 147, 114113 (2017).

Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries

232. K. R. Brorsen, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries,” J. Phys. Chem. Lett. 8, 3488-3493 (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).

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).

Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach

145. A. Sirjoosingh, M. V. Pak, and S. Hammes-Schiffer, “Derivation of an electron-proton correlation functional for multicomponent density functional theory within the nuclear-electronic orbital approach,” J. Chem. Theory Comput. 7, 2689-2693 (2011).

Properties of the exact universal functional in multicomponent density functional theory

118. A. Chakraborty, M.V. Pak, and S. Hammes-Schiffer, “Properties of the exact universal functional in multicomponent density functional theory,” J. Chem. Phys. 131, 124115 (2009).

Development of electron-proton density functionals for multicomponent density functional theory

105. A. Chakraborty, M.V. Pak, and S. Hammes-Schiffer, “Development of electron-proton density functionals for multicomponent density functional theory,” Phys. Rev. Lett. 101, 153001 (2008).