Abstract
A common problem in the application of normal coordinate analysis to study low-frequency modes of large molecular systems is the occurrence of a large number of negative eigenvalues (unstable modes). By averaging the terms of the Hessian matrix over a short classical trajectory, the unstable modes were found to be completely eliminated for 6000 atom model polymer particles and crystals. The time-averaged matrices were made possible by an efficient analytical formulation of the Cartesian second derivatives and diagonalization was achieved using a sparse matrix solver (ARPACK).
| Original language | English |
|---|---|
| Pages (from-to) | 285-296 |
| Number of pages | 12 |
| Journal | Chemical Physics Letters |
| Volume | 316 |
| Issue number | 3-4 |
| DOIs | |
| State | Published - Jan 14 2000 |
Funding
C.Y. was supported in part by a Householder fellowship at Oak Ridge National Laboratory (ORNL) and K.F. is supported by the Postdoctoral Research Associates Program administered jointly by ORNL and Oak Ridge Institute for Science and Education. This research was sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, US Department of Energy under Contract DE-AC05-96OR22464 with Lockheed–Martin Energy Research. We thank NEC for assistance in using the NEC SX-4 supercomputer and Ross Toedte for assistance in using the VIZlab at ORNL.
| Funders | Funder number |
|---|---|
| Postdoctoral Research Associates Program | |
| US Department of Energy | DE-AC05-96OR22464 |
| Basic Energy Sciences | |
| Oak Ridge National Laboratory | ORNL |
| Oak Ridge Institute for Science and Education | |
| Division of Materials Sciences and Engineering |