Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tail

Autor:	Scalfi, Laura, Vitali, Domenico, Kiefer, Henrik, Netz, Roland R.
Rok vydání:	2023
Předmět:	Condensed Matter - Soft Condensed Matter Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	Finite-size effects are challenging in molecular dynamics simulations because they have significant effects on computed static and dynamic properties, in particular diffusion constants, friction coefficients and time- or frequency-dependent response functions. We investigate the influence of periodic boundary conditions on the velocity autocorrelation function and the frequency-dependent friction of a particle in a fluid and show that the long-time behavior (starting at the picosecond timescale) is significantly affected. We develop an analytical correction allowing to subtract the periodic boundary condition effects. By this we unmask the power-law long-time tails of the memory kernel and the velocity autocorrelation function in liquid water and a Lennard-Jones fluid from rather small simulation boxes. Comment: 6 pages, 4 figures, 9 pages of Appendices
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2302.08989 Zobrazit plný text záznamu View this record from Arxiv