# Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

## Abstract

The effects of the adiabatic approximation in time-dependent density-functional theory (TDDFT) on dynamic polarizabilities and van der Waals C{sub 6} coefficients have been analyzed quantitatively. These effects are shown to be small in the off-resonance region of the perturbation frequencies by comparing the results from the exact-exchange TDDFT employing the optimized effective potentials and the corresponding frequency-dependent kernel [time-dependent optimized effective potentials (TDOEP)] and those from the frequency-independent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: time-dependent Hartree-Fock (TDHF)>ATDOEP>TDOEP, whereas that of C{sub 6} is: TDHF>TDOEP>ATDOEP.

- Authors:

- Department of Applied Chemistry, School of Engineering, University of Tokyo, Hongo 7-3-1, Tokyo 113-8656 (Japan)
- (United States)

- Publication Date:

- OSTI Identifier:
- 20786623

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Physical Review. A; Journal Volume: 73; Journal Issue: 1; Other Information: DOI: 10.1103/PhysRevA.73.010502; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; ADIABATIC APPROXIMATION; DENSITY FUNCTIONAL METHOD; DISTURBANCES; FREQUENCY DEPENDENCE; HARTREE-FOCK METHOD; KERNELS; PERTURBATION THEORY; POLARIZABILITY; POTENTIALS; RESONANCE; TIME DEPENDENCE; VAN DER WAALS FORCES

### Citation Formats

```
Shigeta, Yasuteru, Hirao, Kimihiko, Hirata, So, and Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435.
```*Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel*. United States: N. p., 2006.
Web. doi:10.1103/PHYSREVA.73.0.

```
Shigeta, Yasuteru, Hirao, Kimihiko, Hirata, So, & Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435.
```*Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel*. United States. doi:10.1103/PHYSREVA.73.0.

```
Shigeta, Yasuteru, Hirao, Kimihiko, Hirata, So, and Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435. Sun .
"Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel". United States.
doi:10.1103/PHYSREVA.73.0.
```

```
@article{osti_20786623,
```

title = {Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel},

author = {Shigeta, Yasuteru and Hirao, Kimihiko and Hirata, So and Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435},

abstractNote = {The effects of the adiabatic approximation in time-dependent density-functional theory (TDDFT) on dynamic polarizabilities and van der Waals C{sub 6} coefficients have been analyzed quantitatively. These effects are shown to be small in the off-resonance region of the perturbation frequencies by comparing the results from the exact-exchange TDDFT employing the optimized effective potentials and the corresponding frequency-dependent kernel [time-dependent optimized effective potentials (TDOEP)] and those from the frequency-independent kernel [adiabatic TDOEP (ATDOEP)]. The magnitude of the computed dynamic polarizabilities near the static limit is found to be in the order: time-dependent Hartree-Fock (TDHF)>ATDOEP>TDOEP, whereas that of C{sub 6} is: TDHF>TDOEP>ATDOEP.},

doi = {10.1103/PHYSREVA.73.0},

journal = {Physical Review. A},

number = 1,

volume = 73,

place = {United States},

year = {Sun Jan 15 00:00:00 EST 2006},

month = {Sun Jan 15 00:00:00 EST 2006}

}