.png){kind=icon}
.png){kind=icon}
Return
Density functionals for core excitations
.png){kind=icon}
OA
AI
DOI：10.1063/5.0111095.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The core excitation energies and related principal ionization energies are obtained for selected molecules using several density functionals and compared with benchmark equation-of-motion coupled cluster (EOM-CC) results. Both time-dependent and time-independent formulations of excitation spectra in the time-dependent density functional theory and the EOM-CC are employed to obtain excited states that are not always easily accessible with the time-independent method. Among those functionals, we find that the QTP(00) functional, which is only parameterized to reproduce the five IPs of water, provides excellent core IPs and core excitation energies, consistently yielding better excitation and ionization energies. We show that orbital eigenvalues of KS density functional theory play an important role in determining the accuracy of the excitation and photoelectron spectra. Published under an exclusive license by AIP Publishing.
Keywords:
MOTION COUPLED-CLUSTER
EXCITED ELECTRONIC STATES
OSCILLATOR-STRENGTHS
CONTINUUM REGIONS
BASIS-SETS
REAL-TIME
SPECTRA
PHOTOABSORPTION
ABSORPTION
ENERGIES
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
