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Crystals 2012, 2(2), 236-247; doi:10.3390/cryst2020236
Article

Equivalence of Electron-Vibration Interaction and Charge-Induced Force Variations: A New O(1) Approach to an Old Problem

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Received: 8 March 2012 / Revised: 2 April 2012 / Accepted: 9 April 2012 / Published: 18 April 2012
(This article belongs to the Special Issue Molecular Conductors)
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Abstract

Calculating electron-vibration (vibronic) interaction constants is computationally expensive. For molecules containing N nuclei it involves solving the Schrödinger equation for Ο(3N) nuclear configurations in addition to the cost of determining the vibrational modes. We show that quantum vibronic interactions are proportional to the classical atomic forces induced when the total charge of the system is varied. This enables the calculation of vibronic interaction constants from O(1) solutions of the Schrödinger equation. We demonstrate that the O(1) approach produces numerically accurate results by calculating the vibronic interaction constants for several molecules. We investigate the role of molecular vibrations in the Mott transition in κ-(BEDT-TTF)2Cu[N(CN)2]Br.
Keywords: vibronic coupling; electron-phonon interaction; Mott transition vibronic coupling; electron-phonon interaction; Mott transition
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Powell, B.J.; Baruah, T.; Pederson, M.R. Equivalence of Electron-Vibration Interaction and Charge-Induced Force Variations: A New O(1) Approach to an Old Problem. Crystals 2012, 2, 236-247.

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