Generating inherent structures of liquids: Comparison of local minimization algorithms

The role of potential-energy landscape (PEL) in understanding the beahvior of inherent structures of liquids is discussed. The inherent structures present in PEL are defined as the local minima of the configurational potential energy U(x), where x is the 3N-dimensional position vector of the N-body system. Liquid whose particles interact through a pair-additive Lennard-Jones interaction, modified to ensure continuity of derivatives of all orders, is considered. Two different local minimization algorithms are used to compare the properties of the minima. If the relevant portions of the basins of local minima are smooth, both algorithms give identical results but on a rough landscape, the two algorithms may not quench to identical minima.