Xiran Yang | Searcharxiv

arXiv2026

NATPS: Nonadiabatic Transition Path Sampling Using Time-Reversible MASH Dynamics

Rare nonadiabatic events play a central role in photochemistry but remain difficult to simulate because excited-state dynamics is computationally demanding and often stochastic. Here we introduce a deterministic and time-reversible implementation of nonadiabatic dynamics that enables the application of transition path sampling (TPS) to excited-state processes. Our approach builds on the Mapping Approach to Surface Hopping (MASH) and establishes the conditions required for path ensemble sampling, in particular time reversibility and detailed balance. Combining this dynamics with the TPS framework yields a new method, termed nonadiabatic transition path sampling (NATPS). Using a model system of electronically coupled potential energy surfaces, we demonstrate that NATPS efficiently generates ensembles of reactive trajectories and provides mechanistic insight into nonadiabatic pathways. Compared with brute-force trajectory simulations and forward-flux sampling approaches, NATPS substantially reduces the computational effort required to obtain reactive trajectories.

physics.comp-ph↗

arXiv2023

FHPM: Fine-grained Huge Page Management For Virtualization

As more data-intensive tasks with large footprints are deployed in virtual machines (VMs), huge pages are widely used to eliminate the increasing address translation overhead. However, once the huge page mapping is established, all the base page regions in the huge page share a single extended page table (EPT) entry, so that the hypervisor loses awareness of accesses to base page regions. None of the state-of-the-art solutions can obtain access information at base page granularity for huge pages. We observe that this can lead to incorrect decisions by the hypervisor, such as incorrect data placement in a tiered memory system and unshared base page regions when sharing pages. This paper proposes FHPM, a fine-grained huge page management for virtualization without hardware and guest OS modification. FHPM can identify access information at base page granularity, and dynamically promote and demote pages. A key insight of FHPM is to redirect the EPT huge page directory entries (PDEs) to new companion pages so that the MMU can track access information within huge pages. Then, FHPM can promote and demote pages according to the current hot page pressure to balance address translation overhead and memory usage. At the same time, FHPM proposes a VM-friendly page splitting and collapsing mechanism to avoid extra VM-exits. In combination, FHPM minimizes the monitoring and management overhead and ensures that the hypervisor gets fine-grained VM memory accesses to make the proper decision. We apply FHPM to improve tiered memory management (FHPM-TMM) and to promote page sharing (FHPM-Share). FHPM-TMM achieves a performance improvement of up to 33% and 61% over the pure huge page and base page management. FHPM-Share can save 41% more memory than Ingens, a state-of-the-art page sharing solution, with comparable performance.

cs.OS↗