<scp>AMOS</scp> and insulator‐to‐metal transitions

Dugay, M.; Debarge, G.

doi:10.1002/qua.560110615

Cited by 4 publications

References 21 publications

(17 reference statements)

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Refined AMOS for some organic semiconductors

Roustan¹,

Dugay²

1979

Int J of Quantum Chemistry

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AbstractsFor a few organic semiconductors we present calculations performed on a simple model by means of the field-theoretical formulation of the "different-orbitals-for-different-spins" method. The numerical methods are extensively described and the results are discussed in comparison with other methods existing in the same domain.Pour quelques semi-conducteurs organiques on prtsente des calculs menes a bien, sur un modele tres simple, gr5ce a la mtthode "orbitales difftrentes pour spins difftrents" formulte dans le cadre de la thtorie des champs. On insiste particulikrement sur les mtthodes numkriques et les rtsultats sont confrontts a ceux d'autres mtthodes utilistes dans le m h e dornaine.Es wird eine Berechnung (durch ein einfaches Modell) der Banderstruktur einiger organischen Halbleiter mit der feldtheoretischen Formulierung der Methode "verschiedene Orbitalen fur verschiedene Spins" gegeben. Numerische Methoden fur die explizite Berechnung werden beschrieben. Zwischen dem Ergebnis der Berechnung und anderen Methoden wird der Vergleich gemacht.

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Refined AMOS for some organic semiconductors

Roustan¹,

Dugay²

1979

Int J of Quantum Chemistry

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On the possible occurrence of resonant states in some one-dimensional organic semiconductors

Dugay

Roustan

1979

Quasi One-Dimensional Conductors I

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Simplified antisymmetrized product of geminals wave function for extended systems. I. Delocalized geminals

Karadakov

Castaño

Calais

1990

The Journal of Chemical Physics

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A simple antisymmetrized product of geminals wave function is proposed for the treatment of electron correlation in extended systems. The individual geminals are constructed using the pairing concept introduced with the alternant molecular orbital method. Explicit expressions are reported for the ground-state energy and for its optimization conditions. The model is applied to the π-electronic system of cyclic polyenes employing delocalized closed-shell Hartree–Fock orbitals to build the geminals.

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AMOS and insulator‐to‐metal transitions

Cited by 4 publications

References 21 publications

Refined AMOS for some organic semiconductors

Refined AMOS for some organic semiconductors

On the possible occurrence of resonant states in some one-dimensional organic semiconductors

Simplified antisymmetrized product of geminals wave function for extended systems. I. Delocalized geminals

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