Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

264. Z. Tao, Y. Yang, and S. Hammes-Schiffer, “Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium,” J. Chem. Phys. 151, 124102 (2019).

Enhancing the applicability of multicomponent time-dependent density functional theory

255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).

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).