Generative Nested Sampling of Atomistic Thermodynamic Landscapes
Nested sampling (NS) resolves the thermodynamics of an atomistic system from a single simulation, but its practical reach is limited by the Markov-chain updates needed to decorrelate walkers within each likelihood-constrained ensemble. Flow-based NS has reduced this bottleneck for gravitational-wave (GW) inference, yet its transfer to atomistic systems is not merely a change of application. Comparing a GW150914-like binary-black-hole likelihood with an eight-particle two-dimensional Lennard-Jones (LJ) system of comparable dimensionality, we show that the two landscapes differ fundamentally: atomistic multimodality is discrete and combinatorial, generated by particle permutations separated...
| Authors | Alessandro Coretti, Nico Unglert, Sebastian Falkner et al. |
|---|---|
| Primary category | cond-mat.stat-mech |
| Published | 2 September 2026 |
| Last updated at source | 7 October 2026 |
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