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Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method

An Ghysels UGent, Lee H. Woodcock, Yihan Shao, Bernard R. Brooks, Veronique Van Speybroeck UGent, Dimitri Van Neck UGent and Michel Waroquier UGent (2009) Abstracts 7th Canadian Computational Chemistry Conference.
abstract
We have implemented the full Hessian evaluation in QM/MM simulations, as well as the approximate Mobile Block Hessian (MBH). The Hessian is the 3Nx3N matrix containing the second derivatives of the potential energy surface with respect to the 3N nuclear coordinates, and needs to be diagonalized when calculating the frequencies and normal modes. In extended systems, however, its calculation, storage and diagonalization is an expensive computational task. Note that even in case of a small QM region, the numerous derivatives of the QM/MM interaction terms still form a bottleneck in the frequency calculation. Recently, the Mobile Block Hessian (MBH) method was developed in order to reduce the dimensionality of the Hessian. The main concept is the introduction of blocks, which move as rigid bodies during the vibrational analysis. The blocks can also be linear or have atoms in common (leading to adjoined blocks). This block concept is now combined with the QM/MM scheme. The reduced computational cost opens the path to a broad range of applications of normal mode analysis.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
in
Abstracts 7th Canadian Computational Chemistry Conference
pages
83 -
conference name
7th Canadian Computational Chemistry Conference
conference location
Halifax, Canada
conference start
2009-07-20
conference end
2009-07-24
language
English
UGent publication?
yes
classification
C3
id
765735
handle
http://hdl.handle.net/1854/LU-765735
date created
2009-10-20 09:48:52
date last changed
2009-11-09 11:04:12
@inproceedings{765735,
  abstract     = {We have implemented the full Hessian evaluation in QM/MM simulations, as well as the approximate Mobile Block Hessian (MBH). The Hessian is the 3Nx3N matrix containing the second derivatives of the potential energy surface with respect to the 3N nuclear coordinates, and needs to be diagonalized when calculating the frequencies and normal modes. In extended systems, however, its calculation, storage and diagonalization is an expensive computational task. Note that even in case of a small QM region, the numerous derivatives of the QM/MM interaction terms still form a bottleneck in the frequency calculation.

Recently, the Mobile Block Hessian (MBH) method was developed in order to reduce the dimensionality of the Hessian. The main concept is the introduction of blocks, which move as rigid bodies during the vibrational analysis. The blocks can also be linear or have atoms in common (leading to adjoined blocks). This block concept is now combined with the QM/MM scheme. The reduced computational cost opens the path to a broad range of applications of normal mode analysis.},
  author       = {Ghysels, An and Woodcock, Lee H. and Shao, Yihan and Brooks, Bernard R. and Van Speybroeck, Veronique and Van Neck, Dimitri and Waroquier, Michel},
  booktitle    = {Abstracts 7th Canadian Computational Chemistry Conference},
  language     = {eng},
  location     = {Halifax, Canada},
  title        = {Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method},
  year         = {2009},
}

Chicago
Ghysels, An, Lee H. Woodcock, Yihan Shao, Bernard R. Brooks, Veronique Van Speybroeck, Dimitri Van Neck, and Michel Waroquier. 2009. “Normal Mode Calculations with the QM/MM Full Hessian and the Mobile Block Hessian (MBH) Method.” In Abstracts 7th Canadian Computational Chemistry Conference, 83.
APA
Ghysels, A., Woodcock, L. H., Shao, Y., Brooks, B. R., Van Speybroeck, V., Van Neck, D., & Waroquier, M. (2009). Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method. Abstracts 7th Canadian Computational Chemistry Conference (p. 83). Presented at the 7th Canadian Computational Chemistry Conference.
Vancouver
1.
Ghysels A, Woodcock LH, Shao Y, Brooks BR, Van Speybroeck V, Van Neck D, et al. Normal mode calculations with the QM/MM full Hessian and the Mobile Block Hessian (MBH) method. Abstracts 7th Canadian Computational Chemistry Conference. 2009. p. 83.
MLA
Ghysels, An, Lee H. Woodcock, Yihan Shao, et al. “Normal Mode Calculations with the QM/MM Full Hessian and the Mobile Block Hessian (MBH) Method.” Abstracts 7th Canadian Computational Chemistry Conference. 2009. 83. Print.