Výsledky vyhledávání - "Basurto, Luis"

Report

Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method

Autor: Diaz, Carlos M., Basurto, Luis, Adhikari, Santosh, Yamamoto, Yoh, Ruzsinszky, Adrienn, Baruah, Tunna, Zope, Rajendra R.

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not electron removal

Externí odkaz: http://arxiv.org/abs/2107.13631

Zobrazit plný text záznamu

Report

Fermi-L\'owdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Autor: Yamamoto, Yoh, Diaz, Carlos M., Basurto, Luis, Jackson, Koblar A., Baruah, Tunna, Zope, Rajendra R.

Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive power. Here we

Externí odkaz: http://arxiv.org/abs/1909.13175

Zobrazit plný text záznamu

Report

Substituent-level Tuning of Frontier Orbital Energy Levels in Phthalocyanine/C60 Donor-Acceptor Charge Transfer Pairs

Autor: Olguin, Marco, Basurto, Luis, Zope, Rajendra R., Baruah, Tunna

We have calculated several low-lying Charge Transfer (CT) excited-state energies for four non-covalently bound dyads composed of a sulfonated-ZnPc coupled to C60. Our results show that the di- and tri-sulfonated systems yield a CT state as the lowest

Externí odkaz: http://arxiv.org/abs/1308.2001

Zobrazit plný text záznamu

Report

Electronic structure and charge transfer excited states of a multichromophoric antenna

Autor: Basurto, Luis, Zope, Rajendra R., Baruah, Tunna

The electronic structure of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene are studied using density functional theory. The snowflake shaped molecul

Externí odkaz: http://arxiv.org/abs/1306.2627

Zobrazit plný text záznamu