✦ LIBER ✦

Molecular excitation energies from time-dependent density functional theory

✍ Scribed by T. Grabo; M. Petersilka; E.K.U. Gross

Book ID: 114143984
Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 369 KB
Volume: 501-502
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(99)00445-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Molecular excitation energies to high-ly

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

✍ Casida, Mark E.; Jamorski, Christine; Casida, Kim C.; Salahub, Dennis R. 📂 Article 📅 1998 🏛 American Institute of Physics 🌐 English ⚖ 470 KB

Average excitation energies from time-de

Average excitation energies from time-dependent density functional response theory

✍ Hu, Chunping; Sugino, Osamu 📂 Article 📅 2007 🏛 American Institute of Physics 🌐 English ⚖ 364 KB

Excitation energies from time-dependent

Excitation energies from time-dependent density functional theory using exact and approximate potentials

✍ M. Petersilka; E. K. U. Gross; Kieron Burke 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 308 KB 👁 1 views

The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied. Excitation energies of the helium and beryllium atoms are calculated, both from the exact Kohn-Sham ground-state pote

Accurate excitation energies from time-d

Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

✍ Adamo, Carlo; Scuseria, Gustavo E.; Barone, Vincenzo 📂 Article 📅 1999 🏛 American Institute of Physics 🌐 English ⚖ 328 KB

Spin-multiplet energies from time-depend

Spin-multiplet energies from time-dependent density functional theory

✍ M. Petersilka; E. K. U. Gross 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 606 KB

Starting from a formally exact density-functional representation of the frequencydependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive cor

Excitation Energies from Time-Dependent

Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene

✍ Hsu, Chao-Ping; Hirata, So; Head-Gordon, Martin 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 144 KB