✦ LIBER ✦
Calculation of spectra and correlation functions from molecular dynamics data using the fast Fourier transform
✍ Scribed by R.P. Futrelle; D.J. McGinty
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 253 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Molecular dynamics [l-S] produces particle trajectories for a.tomic and molecuiar fluids and solids. Time-displaced autocorrelation functions calculated from these trajectoreis are used to study a host of transport, relaxation and light scattering processes [6,7]. The autocorrelation function C(t) of the dynamical variable a[@(t), PN(Ql for the N-particle system is approximated by a finite time average, T C(t) = :~(t)n(O)),,,,~~ y (l/U') $ o(t+s)a(s)ds , -T 0)