Equivalence of electron-vibration interaction and charge-induced force variations: a new O(1) approach to an old problem

Powell, Benjamin J., Baruah, Tunna and Pederson, Mark R. (2012) Equivalence of electron-vibration interaction and charge-induced force variations: a new O(1) approach to an old problem. Crystals, 2 2: 236-247. doi:10.3390/cryst2020236


Author Powell, Benjamin J.
Baruah, Tunna
Pederson, Mark R.
Title Equivalence of electron-vibration interaction and charge-induced force variations: a new O(1) approach to an old problem
Formatted title
Equivalence of electron-vibration interaction and charge-induced force variations: a new O(1) approach to an old problem
Journal name Crystals   Check publisher's open access policy
ISSN 2073-4352
Publication date 2012-04-18
Sub-type Article (original research)
DOI 10.3390/cryst2020236
Open Access Status DOI
Volume 2
Issue 2
Start page 236
End page 247
Total pages 12
Place of publication Basel, Switzerland
Publisher M D P I AG
Language eng
Formatted 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.
Keyword Vibronic coupling
Electron-phonon interaction
Mott transition
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Mathematics and Physics
 
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Created: Tue, 01 Apr 2014, 01:30:04 EST by Dr Ben Powell on behalf of School of Mathematics & Physics