Adiabatic time-dependent density functional methods for excited state properties
By Filipp Furche, Reinhart Ahlrichs. 2002
1,983 citations recorded by the source corpus.
Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/4e4c5266510e4ed75da485e65e5ef126439fa509
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In Atomic and Molecular Physics, and Optics
- Sebastian Wouters
- Garnet Kin-Lic Chan
- Sandeep Sharma
- Fabrizio Santoro
- Xia Leng
- James D. McClain
- Sheng Guo
- Fan Jin
In Physical and Theoretical Chemistry
Citations in the corpus
- QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, methodology): “In the same vein, as evoked above, we have also produced chemically-accurate theoretical 0-0 energies [86–88] which can be more straightforwardly compared to experimental data [83–85, 89–92, 99–101].”
- Going beyond the vertical approximation with time‐dependent density functional theory (2016, methodology): “We follow previous works for describing 0–0 energies.(14,22,23) First, one can determine two vertical transition energies: the vertical absorption and emission energies.”
- GW method and Bethe–Salpeter equation for calculating electronic excitations (2016, methodology): “In quantum chemistry methods like TDDFT, CIS, and EOM-CCSD, excited-state force can be calculated analytically.(115,116) Within the GW + BSE scheme, analytical excited-state forces are still unavailable.”
- Tuned range-separated hybrids in density functional theory. (2010, neutral): “The KS equations (Equation 13) using the LDA functionals are −(1) 2 ∇2φ j (r) + ( v (r) + vH (r) + v S,LDA X (n (r)) + v S,LDA C (n (r)) ) φ j (r) = ε j φ j (r) , (21)”