arXiv subjects

Jiuyang Shi

Publications and source records attributed to Jiuyang Shi.

5 recordsLinked to original sources

arXiv2026

GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials

Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling approaches offer substantial improvements in high-accuracy simulation efficiency, which can be further boosted through GPU acceleration. However, an efficient framework combining these advances for extending simulations to large systems and long timescales remains elusive. In this work, we proposed a full-life-cycle GPU accelerated metadynamics simulations package GPU-MetaD. Benchmarking across molecular, interface, and bulk systems demonstrates that GPU-MetaD efficiently handles diverse atomic systems and delivers an order-of-magnitude performance improvement. Building on this demonstrated capability, it enables ab-initio-level rare-event sampling for systems comprising millions of atoms on a typical single GPU. This capability allows us to reveal a previously unknown size-dependent two-step nucleation mechanism in gallium nitride (GaN), highlighting the potential of GPU-MetaD for uncovering complex rare events in realistic large-scale materials systems.

physics.comp-ph↗

arXiv2025

Scalable cell filter nudged elastic band (CFNEB) for large-scale transition-path calculations

The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and final states. However, conventional implementations face steep computational scaling with system size, which makes nucleation-type transitions in realistically large supercells practically inaccessible. In this work, we develop a scalable cell-filter nudged elastic band (CFNEB) framework that enables efficient transition-path calculations in systems containing up to $10^5$ atoms. The method combines a deformation-based cell filtering scheme, which treats lattice vectors as generalized coordinates while removing spurious rotational degrees of freedom, with an adaptive image insertion and deletion strategy that dynamically refines the reaction path. We implement CFNEB both within the ASE environment and in a fully GPU-accelerated version using the Graphics Processing Units Molecular Dynamics (GPUMD) engine, achieving throughput on the order of $10^6$ atom$\cdot$steps per second on consumer GPUs. We demonstrate the method on two representative systems: the layer-by-layer $β$-$λ$ transition in $Ti_3O_5$ and the nucleation-driven graphite-to-diamond transformation. These examples illustrate that CFNEB not only reproduces known concerted pathways but also captures spontaneous symmetry breaking toward nucleated mechanisms when the simulation cell is sufficiently large. Our results establish CFNEB as a practical route to exploring realistic transition mechanisms in large-scale solid-state systems.

physics.comp-ph↗

arXiv2024

General-purpose machine-learned potential for 16 elemental metals and their alloys

Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicability. Here, we present a feasible approach for constructing a unified general-purpose MLP for numerous elements, demonstrated through a model (UNEP-v1) for 16 elemental metals and their alloys. To achieve a complete representation of the chemical space, we show, via principal component analysis and diverse test datasets, that employing one-component and two-component systems suffices. Our unified UNEP-v1 model exhibits superior performance across various physical properties compared to a widely used embedded-atom method potential, while maintaining remarkable efficiency. We demonstrate our approach's effectiveness through reproducing experimentally observed chemical order and stable phases, and large-scale simulations of plasticity and primary radiation damage in MoTaVW alloys. This work represents a significant leap towards a unified general-purpose MLP encompassing the periodic table, with profound implications for materials science.

cond-mat.mtrl-sci↗

arXiv2024

E(n)-Equivariant Cartesian Tensor Passing Potential

Machine learning potential (MLP) has been a popular topic in recent years for its potential to replace expensive first-principles calculations in some large systems. Meanwhile, message passing networks have gained significant attention due to their remarkable accuracy, and a wave of message passing networks based on Cartesian coordinates has emerged. However, the information of the node in these models is limited to scalars, vectors, and tensors. In this work, we proposed High-order Tensor Passing Potential (HotPP), an E(n) equivariant message passing neural network that extends the node embedding and message to an arbitrary order tensor. By performing some basic equivariant operations, high order tensors can be coupled very simply and thus the model can make direct predictions of high-order tensors such as dipole moments and polarizabilities without any modifications. Compared to high order tensor models based on spherical vectors, this network is simpler and can achieve comparable accuracy with much fewer parameters. The tests in several datasets demonstrate HotPP is a promising new approach that warrants further investigation.

physics.comp-ph↗

arXiv2021

Superionic silica-water and silica-hydrogen compounds under high pressure

Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to investigate their states and possible reactions under the planetary conditions. Here, using advanced crystal structure searches and first-principles calculations in the Si-O-H system, we find that a silica-water compound (SiO2)2(H2O) and a silica-hydrogen compound SiO2H2 can exist under high pressures above 450 and 650 GPa, respectively. Further simulations reveal that, at high pressure and high temperature conditions corresponding to the interiors of Uranus and Neptune, these compounds exhibit superionic behavior, in which protons diffuse freely like liquid while the silicon and oxygen framework is fixed as solid. Therefore, these superionic silica-water and silica-hydrogen compounds could be regarded as important components of the deep mantle or core of giants, which also provides an alternative origin for their anomalous magnetic fields. These unexpected physical and chemical properties of the most common natural materials at high pressure offer key clues to understand some abstruse issues including demixing and erosion of the core in giant planets, and shed light on building reliable models for solar giants and exoplanets.

cond-mat.mtrl-sci↗