Choi, TH and Sommerfeld, T and Yilmaz, SL and Jordan, KD
(2010)
Discrete variable representation implementation of the one-electron polarization model.
Journal of Chemical Theory and Computation, 6 (8).
2388 - 2394.
ISSN 1549-9618
![[img]](http://d-scholarship-dev.library.pitt.edu/style/images/fileicons/text_plain.png) |
Plain Text (licence)
Available under License : See the attached license file.
Download (1kB)
|
Abstract
A discrete variable representation (DVR) implementation of an one-electron polarization model (OPEM) for characterizing (H2O)n- clusters is described. For the (H2O)90- cluster, evaluation of the energy and gradient using a suitable DVR basis sets is about a 2 orders of magnitude faster than corresponding calculations using a Gaussian orbital basis set. The DVR version of the code has been parallelized using OpenMP to enable molecular dynamics (MD) simulations of large (H 2O)n- clusters. © 2010 American Chemical Society.
Share
Citation/Export: |
|
Social Networking: |
|
Details
Metrics
Monthly Views for the past 3 years
Plum Analytics
Altmetric.com
Actions (login required)
![View Item View Item](/style/images/action_view.png) |
View Item |