Application of generalized filter-diagonalization to extract instantaneous normal modes

✍ Scribed by John W. Pang; Daniel Neuhauser

• Book ID: 103034201
• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 412 KB
• Volume: 252
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00153-4

✦ Synopsis

In this paper, we apply the generalized filter-diagonalization (GFD) technique for extracting normal modes through correlation functions generated by molecular dynamics simulation. We test our method on a 256 argon particles system. Normal modes are calculated by the power spectrum of the velocity auto-correlation function, generalized filter-diagonalization, and direct diagonalization of the force matrix. The argon cluster provides a rigorous model for the generalized filter-diagonalization technique since the average separation between adjacent modes is less than 0.1 cm-i. Excellent agreement was achieved even for normal modes that are separated by as little as ~ 0.01 cm-I.