Simple accurate coupled cluster results for the linear E⊗e pseudo-Jahn-Teller effect

RF Bishop; NJ Davidson; RM Quick; DM van der Walt

doi:10.1063/1.1285806

Simple accurate coupled cluster results for the linear E⊗e pseudo-Jahn-Teller effect

RF Bishop, NJ Davidson, RM Quick, DM van der Walt

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Abstract

Using the coupled cluster method (CCM), we present a simple accurate calculation for the energies of the ground- and first excited states of the linear E⊗e Jahn-Teller and pseudo-Jahn-Teller Hamiltonians. From the solution of a single transcendental equation, we obtain results with a maximal error of 1.2%. These results are notably better than previous results obtained both via the CCM and other many-body approximations.

Original language	English
Pages (from-to)	4008-4015
Number of pages	8
Journal	Journal of Chemical Physics
Volume	113
DOIs	https://doi.org/10.1063/1.1285806
Publication status	Published - 2000

Keywords

ELECTRON CORRELATIONS; QUANTUM-CHEMISTRY; FIELD-THEORY; STATE

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10.1063/1.1285806

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title = "Simple accurate coupled cluster results for the linear E⊗e pseudo-Jahn-Teller effect",

abstract = "Using the coupled cluster method (CCM), we present a simple accurate calculation for the energies of the ground- and first excited states of the linear E⊗e Jahn-Teller and pseudo-Jahn-Teller Hamiltonians. From the solution of a single transcendental equation, we obtain results with a maximal error of 1.2%. These results are notably better than previous results obtained both via the CCM and other many-body approximations.",

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journal = "Journal of Chemical Physics",

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AU - Bishop, RF

AU - Davidson, NJ

AU - Quick, RM

AU - van der Walt, DM

PY - 2000

Y1 - 2000

N2 - Using the coupled cluster method (CCM), we present a simple accurate calculation for the energies of the ground- and first excited states of the linear E⊗e Jahn-Teller and pseudo-Jahn-Teller Hamiltonians. From the solution of a single transcendental equation, we obtain results with a maximal error of 1.2%. These results are notably better than previous results obtained both via the CCM and other many-body approximations.

AB - Using the coupled cluster method (CCM), we present a simple accurate calculation for the energies of the ground- and first excited states of the linear E⊗e Jahn-Teller and pseudo-Jahn-Teller Hamiltonians. From the solution of a single transcendental equation, we obtain results with a maximal error of 1.2%. These results are notably better than previous results obtained both via the CCM and other many-body approximations.

KW - ELECTRON CORRELATIONS; QUANTUM-CHEMISTRY; FIELD-THEORY; STATE

U2 - 10.1063/1.1285806

DO - 10.1063/1.1285806

M3 - Article

SN - 0021-9606

VL - 113

SP - 4008

EP - 4015

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

ER -

Simple accurate coupled cluster results for the linear E⊗e pseudo-Jahn-Teller effect

Abstract

Keywords

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