Core excitations in MgO: a DFT study with cluster models

Stener, Mauro; Fronzoni, G.; Francesco, R. De

doi:10.1016/j.chemphys.2004.05.025

Cited by 15 publications

(23 citation statements)

References 34 publications

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“…Another major area of application of TDDFT involves clusters, large and small, covalent and metallic, and everything in between, [93][94][95][96][97][98][99][100][101][102][103][104][105][106][107][108][109][110][111][112] as, for example, Met-Cars. 113 Several studies include solvent effects, [114][115][116][117][118][119][120][121][122] one example being the behavior of metal ions in explicit water.…”

Section: Introductionmentioning

confidence: 99%

Excited States from Time‐Dependent Density Functional Theory

Elliott¹,

Furche²,

Burke³

2008

Reviews in Computational Chemistry

222

195

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Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from ground-state DFT. We show the basic formalism, and illustrate with simple examples. We discuss its implementation and possible sources of error. We discuss many of the major successes and challenges of the theory, including weak fields, strong fields, continuum states, double excitations, charge transfer, high harmonic generation, multiphoton ionization, electronic quantum control, van der Waals interactions, transport through single molecules, currents, quantum defects, and, elastic electron-atom scattering. ContentsVII. Beyond standard functionals 22 A. Double excitations 22 B. Polymers 23 C. Solids 23 D. Charge transfer 23 VIII. Other topics 23 A. Ground-state XC energy 23 B. Strong fields 24 C. Transport 25

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Section: Introductionmentioning

confidence: 99%

Excited States from Time‐Dependent Density Functional Theory

Elliott¹,

Furche²,

Burke³

2008

Reviews in Computational Chemistry

222

195

View full text Add to dashboard Cite

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“…In recent years, TDDFT calculations have been successfully applied to the simulation of core excitation spectra of a number of systems. These include studies on non-metal, 17 alkaline-metal 18 and various transition-metal [19][20][21][22][23] systems. In most cases the methodology has been used to examine L region or K region pre-edge transitions, which generally display resolved peaks that can be directly compared with the typically small number of relevant discrete transitions generated from the TDDFT analysis.…”

Section: Introductionmentioning

confidence: 99%

“…The dipole allowed K-edge region, particularly of transition metals, has generally defied realistic simulation by these means, due to the proximity of the photo-excitation continuum (XANES region) and the difficulty of treating this transition region with its many closely lying states. However, some results for simple oxide systems have recently emerged which are very promising, 18,19 probably because the geometric simplicity of these lattices makes for a relatively small number of well defined localized excited states, amenable to computation. Nonetheless, in all cases involving transition metals, there is some significant absolute error in the calculated energies, even if the relative energies of features are well reproduced.…”

Section: Introductionmentioning

confidence: 99%

The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation

Jaszewski

Stranger

Pace

2009

Phys. Chem. Chem. Phys.

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Time-dependent density functional theory (TDDFT) calculations have been performed on a series of manganese dimers with averaged metal oxidation states of 2.0, 2.5, 3.0, 3.5 and 4.0. The excitation energies and oscillator strengths of transitions within the Mn K-core edges have been determined. The theoretical edge energies reproduce the experimental correlation between the relative position of the Mn K-edge and the averaged Mn oxidation state extremely well. A comparison with the results obtained previously for Mn complexes with different ligand environments shows that TDDFT can be successfully applied to determine the relative edge energy differences between Mn systems, taking into account the various oxidation states of the metal and differences in ligand environment in a self-consistent manner. The accuracy of the calculated edge energies indicates that the methodology employed in the current study can be used to determine the oxidation states of Mn atoms in the Mn4Ca cluster of photosystem II (PSII).

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“…11 We have selected three cases which have attracted considerable interest to illustrate important points in a simultaneous comparison with experiment and single-particle theory. These are the Mg L 2,3 edge ͑2p͒ in MgO, previously studied by several different experimental and theoretical methods, [12][13][14][15] the Li K edge ͑1s͒ in four Li halides, i.e., LiF, LiCl, LiBr, and LiI, representing wide band-gap insulators with well-known strong excitonic effects, 4,16-18 and finally the Li K edge in Li 2 O, a material recently investigated [19][20][21] due to growing interest for, e.g., solid-state batteries. For these systems we evaluate the validity of different approximations in the BSE and core-hole schemes finding that a fully nonlocal treatment of the electron-hole interaction becomes important for the screening of the soft x-ray field.…”

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confidence: 99%

All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures

et al. 2009

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X-ray absorption near-edge structure spectra are calculated by fully solving the electron/core-hole Bethe-Salpeter equation ͑BSE͒ in an all-electron framework. We study transitions from shallow core states, including the Mg L 2,3 edge in MgO, the Li K edge in the Li halides LiF, LiCl, LiBr, and LiI, as well as Li 2 O. We illustrate the advantage of the many-body approach over a core-hole supercell calculation. Both schemes lead to strongly bound excitons, but the nonlocal treatment of the electron-hole interaction in the BSE turns out to be crucial for an agreement with experiment.

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Core excitations in MgO: a DFT study with cluster models

Cited by 15 publications

References 34 publications

Excited States from Time‐Dependent Density Functional Theory

Excited States from Time‐Dependent Density Functional Theory

The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation

All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures

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