Infrastructure Enabling Broad Adoption of New Methods That Yield Orders-of-Magnitude Speedup of Molecular-Simulation Averaging

2018-04-20T23:25:07Z (GMT) by David Kofke Andrew Schultz
Mapped averaging is a recently published scheme for the reformulation of ensemble averages. The framework uses approximate results from statistical mechanical theory to derive new ensemble averages (mapped averages) that represent exactly the error in the theory. Well-conceived mapped averages can be computed by molecular simulation with remarkable precision and efficiency, and in favorable cases the speedup factors are several orders of magnitude. <br><br>Harmonically mapped averaging (HMA) is the application of mapped averaging to crystalline systems. It enables simulation to compute directly the anharmonic contribution to the properties, without noise contributed by harmonic behavior. The result is a technique for computing crystalline properties with unprecedented, transformative efficiency.<br><br>The aim of this project is to implement these methods on well-established and widely used software packages for simulation of crystalline systems, and furthermore to develop mapped averages for new applications of interest to the users of these systems. <br>