The Library
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules
Tools
Lever, Greg, Cole, Daniel J., Hine, Nicholas, Haynes, Peter D. and Payne, Mike C. (2013) Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules. Journal of Physics-Condensed Matter, 25 (15). pp. 1-7. doi:10.1088/0953-8984/25/15/152101 ISSN 0953-8984.
|
PDF
WRAP_Hine_cm13_15_152101.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution. Download (1468Kb) | Preview |
Official URL: http://dx.doi.org/10.1088/0953-8984/25/15/152101
Abstract
A detailed study of energy differences between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and water clusters is presented. Recent work questioning the applicability of Kohn-Sham density-functional theory to proteins and large water clusters (E. Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has demonstrated vanishing HOMO-LUMO gaps for these systems, which is generally attributed to the treatment of exchange in the functional used. The present work shows that the vanishing gap is, in fact, an electrostatic artefact of the method used to prepare the system. Practical solutions for ensuring the gap is maintained when the system size is increased are demonstrated. This work has important implications for the use of large-scale density-functional theory in biomolecular systems, particularly in the simulation of photoemission, optical absorption and electronic transport, all of which depend critically on differences between energies of molecular orbitals.
Item Type: | Journal Article | ||||
---|---|---|---|---|---|
Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Density functionals | ||||
Journal or Publication Title: | Journal of Physics-Condensed Matter | ||||
Publisher: | IOP Publishing | ||||
ISSN: | 0953-8984 | ||||
Official Date: | 2013 | ||||
Dates: |
|
||||
Volume: | 25 | ||||
Number: | 15 | ||||
Number of Pages: | 7 | ||||
Page Range: | pp. 1-7 | ||||
DOI: | 10.1088/0953-8984/25/15/152101 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Open Access (Creative Commons) | ||||
Date of first compliant deposit: | 5 April 2016 | ||||
Date of first compliant Open Access: | 5 April 2016 | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Royal Society (Great Britain), Leverhulme Trust (LT) | ||||
Grant number: | EP/F032773/1 (EPSRC), EP/G05567X/1 (EPSRC) | ||||
Open Access Version: |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year