TD-DFT benchmarks: A review

By Adèle D. Laurent, Denis Jacquemin. 2013

1,183 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/9b7d7d5342592b23610c4eb67dc8f43c84014610

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Denis Jacquemin
2. Pragya Verma
3. Donald G. Truhlar
4. Fabrizio Santoro
5. Pierre‐François Loos
6. Roberto Peverati
7. Yan Zhao
8. Stefan Grimme

In Physical and Theoretical Chemistry

1. Fabrizio Santoro
2. Donald G. Truhlar
3. Denis Jacquemin
4. Pragya Verma
5. Roberto Peverati
6. Yan Zhao
7. Stefan Grimme

Citations in the corpus

• Going beyond the vertical approximation with time‐dependent density functional theory (2016, background): “, the impossibility to properly tackle ESs implying a significant doubleexcitation character, the inadequacy of the method for multi-reference problems, a limited accuracy for high-spin states,(11) and a strong sensitivity to the selected XC functional (XCF).(12) Despite these limitations, TD-DFT oc”
• QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, background): “[11] Laurent AD, Jacquemin D.”
• Status and Challenges of Density Functional Theory (2020, background): “The reader is also referred to the recent work of Grimme and coworkers in testing a large set of density functionals against main-group [16] and transition-metal [18] databases, as well as the review by Laurent and Jacquemin [19] of tests of DFT for electronic excitation energies.”