Correlation in time-dependent density-functional theory

Exchange-correlation kernel in time-depe

Exchange-correlation kernel in time-dependent density functional theory

✍ Aryasetiawan, F.; Gunnarsson, O. 📂 Article 📅 2002 🏛 The American Physical Society 🌐 English ⚖ 325 KB

Influence of the exchange-correlation po

Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory

✍ Bleiziffer, P.; Heßelmann, A.; Umrigar, C. J.; Görling, Andreas 📂 Article 📅 2013 🏛 The American Physical Society 🌐 English ⚖ 259 KB

Determining the appropriate exchange-cor

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

✍ Dev, Pratibha; Agrawal, Saurabh; English, Niall J. 📂 Article 📅 2012 🏛 American Institute of Physics 🌐 English ⚖ 618 KB

Influence of Molecular Geometry, Exchang

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

✍ Nemykin, Victor N.; Hadt, Ryan G.; Belosludov, Rodion V.; Mizuseki, Hiroshi; Kaw 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 627 KB

Influence of Molecular Geometry, Exchang

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

✍ Nemykin, Victor N.; Hadt, Ryan G.; Belosludov, Rodion V.; Mizuseki, Hiroshi; Kaw 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 627 KB

A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical excitation energies in zinc phthalocyanine (PcZn). In general, the TDDFT approach provides a more accurate description of both visible and ul

TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

✍ Marques, M.A.L.; Gross, E.K.U. 📂 Article 📅 2004 🏛 Annual Reviews 🌐 English ⚖ 403 KB