We present a path integral Monte Carlo calculation of the first three moments of the displacement-displacement correlation functions of solid neon at different temperatures, for longitudinal and transverse phonon modes. The Lennard-Jones potential is considered. The relevance of the quantum effects on the frequency position of the peak and principally on the line-width of the spectral shape is clearly pointed out. The spectrum is reconstructed via a continued fraction expansion: the approximations introduced using the effective potential quantum molecular dynamics are discussed.
Spectral shapes of solid neon / G. Pedrolli; A. Cuccoli; A. Macchi; V. Tognetti; R. Vaia. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - STAMPA. - 10:(1998), pp. L417-L422. [10.1088/0953-8984/10/25/001]
Spectral shapes of solid neon
CUCCOLI, ALESSANDRO;TOGNETTI, VALERIO;
1998
Abstract
We present a path integral Monte Carlo calculation of the first three moments of the displacement-displacement correlation functions of solid neon at different temperatures, for longitudinal and transverse phonon modes. The Lennard-Jones potential is considered. The relevance of the quantum effects on the frequency position of the peak and principally on the line-width of the spectral shape is clearly pointed out. The spectrum is reconstructed via a continued fraction expansion: the approximations introduced using the effective potential quantum molecular dynamics are discussed.I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.