Investigation of exchange-correlation potentials in ensemble density functional theory: parameter fitting and excitation energy

Analytical properties of the Kohn–Sham t

Analytical properties of the Kohn–Sham theory exchange and correlation energy and potential via quantal density functional theory

✍ Zhixin Qian; Viraht Sahni 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 256 KB 👁 2 views

Ensemble v-representable ab initio densi

Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

✍ Kraisler, Eli; Makov, Guy; Kelson, Itzhak 📂 Article 📅 2010 🏛 The American Physical Society 🌐 English ⚖ 549 KB

Prediction of the Derivative Discontinui

Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential

✍ Andrade, Xavier; Aspuru-Guzik, Alán 📂 Article 📅 2011 🏛 The American Physical Society 🌐 English ⚖ 257 KB

Exchange and correlation energy in densi

Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li[sub 2], N[sub 2], F[sub 2]

✍ Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. 📂 Article 📅 1997 🏛 American Institute of Physics 🌐 English ⚖ 363 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