Year: 2023
Type: book-chapter
Abstract: Free-energy landscapes are a powerful tool for analyzing dynamical processes – capable of providing a complete mapping of a system’s configurations in state space while articulating its energetics topologically in the form of sprawling hills and valleys. This chapter presents path of least action recursive survey (POLARIS) as a dynamic, global approach that efficiently automates the discovery of the least action path on previously determined 2D energy landscapes. POLARIS next uses the minimum-energy nodes discovered in the previously per formed permutational analysis recursively as inputs to itself. Within this loop, POLARIS performs branching recursion, repeating all of these procedures on its newly obtained outputs. The chapter analyzes POLARIS in terms of three features, completeness, accuracy, and complexity. The greater the number of permutations that POLARIS is allowed to iterate through and compare against, the more accurate its computations will be in obtaining the minimum-energy path.
Authors: Evan Seitz, Joachim Frank
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
OpenAlex ID: W4385349031