What defines the intrinsic dynamics of liquids? By studying the hard sphere liquids, whose potential energy landscape is so singular that traditional landscape approaches do not apply without approximation, we show that an important topological feature of the potential energy landscape - the geodesic pathways - successfully predicts dynamics of hard sphere liquids, without any coarse-graining or softening the potential. The geodesic pathways quantitatively capture the fast drop of diffusion coefficients upon increasing packing fraction. They also contain other dynamical information such as dynamical heterogeneity. By comparing the geodesics of both hard and soft sphere liquids, we show that the singularity of the potential energy landscape influences the details of the geodesics. There are more to explore about the potential energy landscape than its minima and saddle points and the geodesics define the inherent dynamics of liquids.
ma, qingqing,
"Geodesic Theory and Inherent Dynamics of Hard Sphere Liquids"
(2015).
Chemistry Theses and Dissertations.
Brown Digital Repository. Brown University Library.
https://doi.org/10.7301/Z05Q4TGK
