The electron density-bond order matrix and the spin density in the restricted CI method

Danilov, V.I.; Kruglyak, Yuri A.; Pechenaya, V. I.

doi:10.1007/bf00529020

Cited by 19 publications

(15 citation statements)

References 3 publications

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“…The whole calculation of the energies and decay probabilities of a non-degenerate excited state is reduced to the calculation and diagonalization of the complex secular matrix. In the relativistic energy approach [4][5][6][7][8][9], which has received a great applications during solving numerous problems of atomic, molecular and nuclear physics (e.g., see Refs. [1,4,5,[23][24][25][26][27][28][29][30]), the imaginary part of electron energy shift of an atom is directly connected with the radiation decay possibility (transition probability).…”

Section: The Theoretical Methodsmentioning

confidence: 99%

“…In fact, a consistent Auger decay theory has to take into account correctly a number of correlation effects, including the energy dependence of the vacancy mass operator, the continuum pressure, spreading of the initial state over a set of configurations etc. [9][10][11][12][13][14][15][16][17][18][19][20]. Note that the effects are not described adequately to date, in particular within the Auger decay theory [2].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Auger Spectroscopy of Solids: Calculation of Energy Parameters

Глушков¹,

Буяджі²,

Цудік³

et al. 2020

SEMST

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The combined relativistic energy approach and relativistic many-body perturbation theory with the zeroth order density functional approximation is applied to determination of the energy and spectral parameters of the Auger decay for the Na, Si, Ge, Ag solids. The results are compared with reported experimental results as well as with those obtained by alternative theoretical schemes. The important point is linked with an accurate accounting for the complex exchange-correlation (polarization) effect contributions and using the optimized one-quasiparticle representation in the zeroth approximation of relativistic many-body perturbation theory, which significantly affects the agreement of theory and experiment.

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Section: The Theoretical Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical Auger Spectroscopy of Solids: Calculation of Energy Parameters

Глушков¹,

Буяджі²,

Цудік³

et al. 2020

SEMST

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show abstract

“…Here, the vector

\overset{Q}{true}

of molecular charges contains both the charges of the atom cores Z and the electronic charges in terms of density matrix elements of the excited state

{true({bold-italicP}_{bold-italici}^{bold-italica} true)}_{μ ν} = c_{μ a} c_{ν a} - c_{μ i} c_{ν i} + P_{μ ν} = {false({\overset{Q}{true}}_{i}^{a} false)}_{μ ν} .

…”

Section: Methodsmentioning

confidence: 99%

Conductor‐like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO

Krause

Bredow

2014

J Comput Chem

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Two approaches to treat solvent polarization and reorientation effects for excited states of molecules and surfaces have been implemented in the recently developed MSINDO-sCIS method (Gadaczek, Krause, Hintze, Bredow, J. Chem. Theory Comput. 2011, 7, 3675). They allow for an efficient calculation of analytical energy gradients and hence open the opportunity to investigate fluorescence effects or photochemical reactions in solution for large molecules that are difficult to treat with high-level methods. Both approaches are based on the conductor-like screening model (COSMO) (Klamt and Schüürmann, J. Chem. Soc., Perkin Trans. 1993, 2, 799) in combination with the configuration interaction singles (CIS) method (Foresman, Head-Gordon, Pople, and Frisch, J. Phys. Chem. 1992, 96, 135). The paper gives a brief outline of the theoretical background. As a first application, solvent shifts of three well-studied, environment-sensitive fluorescent dyes (Kucherak, Didier, Mély, and Klymchenko, J. Phys. Chem. Lett. 2010, 1, 616) have been calculated and compared with experimental results and standard time-dependent density functional theory. A statistical evaluation of MSINDO-COSMO-sCIS is provided for a set of 39 molecules suggested recently by Jacquemin et al. (Jacquemin, Planchat, Adamo, and Mennucci, J. Chem. Theory Comput. 2012, 8, 2359). Calculated vertical and adiabatic excitation energies and fluorescence energies are compared to experimental data.

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“…for example, Refs. [1][2][3][4][5][6][7][8]). The spin symmetry adapted configurations are usually constructed in an ad hoc manner, so that different special cases must be distinguished (cf., also Refs.…”

Section: Paldus Adams and E)izekmentioning

confidence: 99%

“…Both configuration functions of Eqs. (6) [20-261) and for configurations involving only a few hole-particle pairs they are all easy to implement. However, some of these schemes may yield spin symmetry adapted configurations with awkward transformation properties and complicated expressions for matrix elements as already mentioned in the Introduction.…”

Section: Appendices B and D Of Ref [ 151) Wherementioning

confidence: 99%

Application of graphical methods of spin algebras to limited CI approaches. I. Closed shell case

Paldus

Adams

Čı́žek

1977

Int J of Quantum Chemistry

121

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AbstractsThe time independent diagrammatic technique based on the mathematical methods of quantum electrodynamics (second quantization, Wick's theorem, Feynman-like diagrams) is combined with graphical techniques of spin algebras to derive general expressions for the matrix elements of spin independent one-and two-particle operators between spin symmetry adapted ground, mono-and bi-excited configurations of a closed shell system. Two coupling schemes are considered for bi-excited states and their relative merits are discussed. Finally, the results are used to derive compact expressions for the coupling coefficients of the direct configuration interaction from molecular integrals (CIMI) method.La technique de diagrammes indkpendante du temps d'origine quanto-Clectrodynamique (seconde quantification, thCoreme de Wick, diagrammes de type de Feynman) a CtC combinte avec des proctdes graphiques des algebres de spin pour obtenir des expressions gtntrales pour les Cltments des matrices reprksentant des opCrateurs a une et a deux particules, par rapport a des configurations adaptees i la symCtrie de spin, fondamentales, mono-et bi-excittes d'un systeme a couches completes. Deux schCmas de couplage ont CtC considtrts pour les ttats bi-excites et leurs merites relatifs ont Cte discutCs. Les rCsultats ont CtC utilists pour obtenir des expressions compactes pour les coefficients de couplage dans la mCthode CIMI.Das von den mathematischen Methoden der Quantenelektrodynamik (zweite Quantelung, Wick'scher Satz, Feynman-Diagramme).herruhrende zeitunabhangige Diagrammverfahren wird mit graphischen Spinalgebramethoden kombiniert, um allgemeine Ausdrucke der Matrixelemente von Ein-und Zweiteilchenoperatoren zwischen Spinsymmetrieangepassten Grund,-einmal und zweimal angeregten Konfigurationen eines Systems mit abgeschlossenen Schalen zu erhalten. Zwei Kopplungsverfahren werden fur zweimal angeregte Zustande vorgeschlagen und ihre relative Vorzuge werden diskutiert. Schliesslich werden die Ergebnisse angewandt um kompakte Ausdrucke fur die Kopplungskoeffizienten in der cmI-Methode herzuleiten.

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The electron density-bond order matrix and the spin density in the restricted CI method

Cited by 19 publications

References 3 publications

Theoretical Auger Spectroscopy of Solids: Calculation of Energy Parameters

Theoretical Auger Spectroscopy of Solids: Calculation of Energy Parameters

Conductor‐like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO

Application of graphical methods of spin algebras to limited CI approaches. I. Closed shell case

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