Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases

Zangwill, Andrew; Soven, Paul

doi:10.1103/physreva.21.1561

Cited by 1,045 publications

(599 citation statements)

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“…86 did not go beyond this energy value) and are gathered in the upper part of Table 4 where the most reliable ab initio calculations have also been given, including the present TDDFT results at the BP/ALDA level. The excitation energies in Table 4 are the lowest dipole-allowed T 2 …”

Section: Resultsmentioning

confidence: 99%

“…[34][35][36] The components of the four-index matrix Ω are given by where the diagonal components are usually dominated by the squares of the differences between occupied and virtual KohnSham (KS) orbital energies ( aσ -iσ ) 2 [a, b refer to unoccupied orbitals and i, j to occupied ones]. The matrix K is the so-called coupling matrix that contains Coulomb and xc parts, of which the latter has to be approximated for practical applications:…”

Section: Theoretical Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

et al. 1999

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The first time-dependent density functional theory (TDDFT) calculations on the spectra of molecules containing transition metals are reported. Three prototype systems are considered, of which the assignments are controversial: MnO 4 -, Ni(CO) 4 , and Mn 2 (CO) 10 . The TDDFT results are shown to be comparable in accuracy to the most elaborate ab initio calculations and lead to new insights in the spectra of these molecules. In some cases, the presented TDDFT results differ substantially, in both the ordering and the values for the excitation energies, from the older DFT method for the calculation of excitation energies: the ∆SCF approach. For the Mn 2 (CO) 10 molecule, the presented results are the highest-level theoretical results published so far. Over all, the results show that TDDFT can be a very useful tool in the calculation and interpretation of the spectra of transition metal compounds.

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Section: Resultsmentioning

confidence: 99%

Section: Theoretical Introductionmentioning

confidence: 99%

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

et al. 1999

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“…Zangwill and Soven have shown that in the linear response regime, the potential change due to many electron effects must be included to properly reproduce the polarizability and photoabsorption cross section of rare gas atoms [16]. Similarly, in our previous work on the 4 F 9/2 state of vanadium [14] we have shown that in intense laser fields, instead of Eq.…”

Section: Tddft Modeling Of the Strong Field Induced Potentialmentioning

confidence: 99%

Tunneling ionization of the F4 and D6 states of vanadium: Exchange blockade

Chu

Groenenboom

2017

Phys. Rev. A

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Using TDDFT calculations we compare tunneling ionization of the a 4 F ground state and the a 6 D first excited state of vanadium in laser fields of intensities between 1.4 and 4.0×10 13 W/cm 2 .The calculated ionization yields of the ground state of vanadium were already shown to agree well with experimental results [Chu and Groenenboom, Phys. Rev. A 94, 053417 (2016)]. We find that the tunneling ionization rate of the sextet state is lower than that of the quartet state. This is surprising, since the ionization potential of the sextet is lower than that of the quartet state.This finding, however, is consistent with the experimental observation that niobium, whose ground state is a 6 D 1/2 , has a much smaller ionization yield than vanadium (a 4 F 3/2 ), even though their ionization potentials are extremely close [Smits et al., Phys. Rev. Lett. 93, 213003 (2004)]. Our calculations demonstrate the existence of exchange blockade for the higher spin state. It arises from a strong field dynamic effect that the highest and second highest electrons mixing in the same set of unoccupied spin orbitals, which causes an isotropic attractive potential that confines the electrons close to the core.

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“…This approximation was first introduced by Zangwill and Soven [50] in the context of atomic physics for the study of photoionization in rare gases. Subsequently, this formalism has been successfully extended to the study of more and more complex electron systems: molecules [51], simple metal clusters [52], noble metal clusters [53], thin metal films [54], quantum dots [55], and condensed phase systems [38].…”

Section: Applicationmentioning

confidence: 99%

“…In the usual first-order TDLDA at T e = 0 in the frequency domain, the induced electron density δn(r; ω) is related to δV ext (r ′ ; ω), the Fourier transform (with respect to time) of the external time-dependent potential (generated, for instance, by the electric field of a laser beam), via the relation [50,52,60] δn(r; ω) = χ(r, r ′ ; ω) δV ext (r ′ ; ω) dr ′ (13) where χ(r, r ′ ; ω) is the retarded density correlation function or the dynamic response function. It is possible to rewrite the induced density as…”

Section: Excited Statesmentioning

confidence: 99%

Collective Electron Dynamics in Metallic and Semiconductor Nanostructures

Manfredi

Hervieux

Yin

et al. 2009

Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

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Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases

Cited by 1,045 publications

References 29 publications

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

Tunneling ionization of the F4 and D6 states of vanadium: Exchange blockade

Collective Electron Dynamics in Metallic and Semiconductor Nanostructures

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Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases

Cited by 1,045 publications

References 29 publications

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO4-, Ni(CO)4, and Mn2(CO)10

Tunneling ionization of the F4 and D6 states of vanadium: Exchange blockade

Collective Electron Dynamics in Metallic and Semiconductor Nanostructures

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Product

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Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀

Excitation Energies for Transition Metal Compounds from Time-Dependent Density Functional Theory. Applications to MnO₄^-, Ni(CO)₄, and Mn₂(CO)₁₀