Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design.To bridge this gap,we present AlphaNet,a local-frame-based eq...Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design.To bridge this gap,we present AlphaNet,a local-frame-based equivariant model that simultaneously improves computational efficiency and predictive precision for interatomic interactions.By constructing equivariant local frames with learnable geometric transitions and enabling contractions through spatial domain and temporal domain,AlphaNet enhances the representational capacity of atomic environments,achieving stateof-the-art accuracy in energy and force predictions.Extensive benchmarks on large-scale datasets spanningmolecular reactions,crystal stability,and surface catalysis(Matbench Discovery and OC2M)demonstrate its superior performance over existing neural network interatomic potentials while ensuring scalability across diverse system sizes with varying types of interatomic interactions.The synergy of accuracy,efficiency,and transferability positions AlphaNet as a transformative tool for modeling multiscale phenomena,decoding dynamics in catalysis and functional interfaces,with direct implications for accelerating the discovery of complex molecular systems and functional materials.Our code and data are available at https://github.com/zmyybc/AlphaNet.展开更多
An Ni-AI-Co system embedded-atom-method potential is constructed for the γ（Ni）/γ＇（Ni3A1） superalloy based on experiments and first-principles calculations. The stacking fault energies （SFEs） of the Ni（Co, A1...An Ni-AI-Co system embedded-atom-method potential is constructed for the γ（Ni）/γ＇（Ni3A1） superalloy based on experiments and first-principles calculations. The stacking fault energies （SFEs） of the Ni（Co, A1） random solid solutions are calculated as a function of the concentrations of Co and A1. The calculated SFEs decrease with increasing concentrations of Co and A1, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence on the SFEs of the random solid solutions. The cross-slip processes of a screw dislocation in homogenous Ni（Co） solid solutions are simulated using the present potential and the nudged elastic band method. The cross-slip activation energies increase with increasing Co concentration, which implies that the creep resistance of γ（Ni） may be improved by the addition of Co.展开更多
We study the interaction potential of two nonidentical ground-state atoms coupled to a scalar field in a vacuum by separately calculating the contributions of vacuum fluctuations and those of the radiation reaction of...We study the interaction potential of two nonidentical ground-state atoms coupled to a scalar field in a vacuum by separately calculating the contributions of vacuum fluctuations and those of the radiation reaction of the atoms.Both cases of atoms in a free space and in parallel or vertical alignment to a reflecting boundary are considered.For the former case,we find that the leading-order interaction potential in the regionλA?L?λB exhibits the same separationdependence as that in the region L?λA?λB,where L,λA andλB are respectively the interatomic separation and the transition wavelengths of two atoms withλA?λB.For the latter case,we find that boundary-induced modifications are very remarkable when L?z,with z characterizing the separation between the two-atom system and the boundary.Particularly,when L further satisfies L?λA and L?λB,the interaction potential in the parallel-and the verticalalignment cases respectively scales as z4L-7 and z2L-5,the L-dependence of which is one order higher than those of two atoms in regions where L?z and meanwhile L?λA or/and L?λB.Our results suggest that retardation for the interaction potential of two nonidentical atoms with remarkably distinctive transition frequencies happens only when the interatomic separation is much greater than the transition wavelengths of both atoms.展开更多
The complex interatomic interactions and strong nuclear quantum effects in water pose significant challenges for accurately modeling its structural,thermodynamic,and transport behavior across varied conditions.While m...The complex interatomic interactions and strong nuclear quantum effects in water pose significant challenges for accurately modeling its structural,thermodynamic,and transport behavior across varied conditions.While machine-learned potentials have improved the prediction of either static or transport properties individually,a unified computational framework that accurately captures both has remained elusive.Here,we introduce a machine-learned framework with a highly accurate and efficient neuroevolution potential trained on extensive many-body polarization reference data approaching coupled-cluster-level accuracy,combined with path-integral molecular dynamics and quantum-correction techniques.By capturing the quantum nature of water,this framework accurately predicts its structural,thermodynamic,and transport properties across a broad temperature range,enabling fast,accurate,and simultaneous prediction of self-diffusion coefficient,viscosity,and thermal conductivity.This work represents a major stride in water modeling,providing a unified and robust approach for exploring water’s thermodynamic and transport properties,with broad applications across multiple scientific disciplines.展开更多
We treat two identical and mutually independent two-level atoms that are coupled to a quantum field as an open quantum system.The master equation that governs their evolution is derived by tracing over the degree of f...We treat two identical and mutually independent two-level atoms that are coupled to a quantum field as an open quantum system.The master equation that governs their evolution is derived by tracing over the degree of freedom of the field.With this,we compare the entanglement dynamics of the two atoms moving with different trajectories inκ-deformed and Minkowski spacetimes.Notably,when the environment-induced interatomic interaction does not exist,the entanglement dynamics of two static atoms inκ-deformed spacetime are reduced to that in Minkowski spacetime in the case that the spacetime deformation parameterκis sufficiently large as theoretically predicted.However,if the atoms undergo relativistic motion,regardless of whether inertial or non-inertial,their entanglement dynamics inκ-deformed spacetime behave differently from that in Minkowski spacetime even whenκis large.We investigate various types of entanglement behavior,such as decay and generation,and discuss how different relativistic motions,such as uniform motion in a straight line and circular motion,amplify the differences in the entanglement dynamics between theκ-deformed and Minkowski spacetime cases.In addition,when the environment-induced interatomic interaction is considered,we find that it may also enhance the differences in the entanglement dynamics between these two spacetimes.Thus,in principle,one can tell whether she/he is inκ-deformed or Minkowski spacetime by checking the entanglement behavior between two atoms in certain circumstances.展开更多
基金supported by National Key Research and Development Project(2022YFA1503000)National Natural Science Foundation of China(No.92261111)+1 种基金the NSFC Center for Single-Atom Catalysis(No.22388102)We are also grateful to the Center of High-Performance Computing at Tsinghua University for providing computational resources.We also acknowledge the Welch Foundation(F-1841)for support.We thank Prof.Aditi Krishnapriyan for her insightful suggestions and valuable discussions.
文摘Molecular dynamics simulations demand an unprecedented combination of accuracy and scalability to tackle grand challenges in catalysis and materials design.To bridge this gap,we present AlphaNet,a local-frame-based equivariant model that simultaneously improves computational efficiency and predictive precision for interatomic interactions.By constructing equivariant local frames with learnable geometric transitions and enabling contractions through spatial domain and temporal domain,AlphaNet enhances the representational capacity of atomic environments,achieving stateof-the-art accuracy in energy and force predictions.Extensive benchmarks on large-scale datasets spanningmolecular reactions,crystal stability,and surface catalysis(Matbench Discovery and OC2M)demonstrate its superior performance over existing neural network interatomic potentials while ensuring scalability across diverse system sizes with varying types of interatomic interactions.The synergy of accuracy,efficiency,and transferability positions AlphaNet as a transformative tool for modeling multiscale phenomena,decoding dynamics in catalysis and functional interfaces,with direct implications for accelerating the discovery of complex molecular systems and functional materials.Our code and data are available at https://github.com/zmyybc/AlphaNet.
基金Project supported by the National Basic Research Program of China(Grant No.2011CB606402)the National Natural Science Foundation of China(Grant No.51071091)
文摘An Ni-AI-Co system embedded-atom-method potential is constructed for the γ（Ni）/γ＇（Ni3A1） superalloy based on experiments and first-principles calculations. The stacking fault energies （SFEs） of the Ni（Co, A1） random solid solutions are calculated as a function of the concentrations of Co and A1. The calculated SFEs decrease with increasing concentrations of Co and A1, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence on the SFEs of the random solid solutions. The cross-slip processes of a screw dislocation in homogenous Ni（Co） solid solutions are simulated using the present potential and the nudged elastic band method. The cross-slip activation energies increase with increasing Co concentration, which implies that the creep resistance of γ（Ni） may be improved by the addition of Co.
基金supported in part by the NSFC under Grant Nos.11690034,12075084,11875172,12047551 and 12105061the KC Wong Magna Fund in Ningbo University。
文摘We study the interaction potential of two nonidentical ground-state atoms coupled to a scalar field in a vacuum by separately calculating the contributions of vacuum fluctuations and those of the radiation reaction of the atoms.Both cases of atoms in a free space and in parallel or vertical alignment to a reflecting boundary are considered.For the former case,we find that the leading-order interaction potential in the regionλA?L?λB exhibits the same separationdependence as that in the region L?λA?λB,where L,λA andλB are respectively the interatomic separation and the transition wavelengths of two atoms withλA?λB.For the latter case,we find that boundary-induced modifications are very remarkable when L?z,with z characterizing the separation between the two-atom system and the boundary.Particularly,when L further satisfies L?λA and L?λB,the interaction potential in the parallel-and the verticalalignment cases respectively scales as z4L-7 and z2L-5,the L-dependence of which is one order higher than those of two atoms in regions where L?z and meanwhile L?λA or/and L?λB.Our results suggest that retardation for the interaction potential of two nonidentical atoms with remarkably distinctive transition frequencies happens only when the interatomic separation is much greater than the transition wavelengths of both atoms.
基金supported by the National Science and Technology Advanced Materials Major Program of China(No.2024ZD0606900)KX,TL,and JX acknowledge support from the National Key R&D Project from the Ministry of Science and Technology of China(No.2022YFA1203100)+1 种基金the Research Grants Council of Hong Kong(No.AoE/P-701/20)RGC GRF(No.14220022).
文摘The complex interatomic interactions and strong nuclear quantum effects in water pose significant challenges for accurately modeling its structural,thermodynamic,and transport behavior across varied conditions.While machine-learned potentials have improved the prediction of either static or transport properties individually,a unified computational framework that accurately captures both has remained elusive.Here,we introduce a machine-learned framework with a highly accurate and efficient neuroevolution potential trained on extensive many-body polarization reference data approaching coupled-cluster-level accuracy,combined with path-integral molecular dynamics and quantum-correction techniques.By capturing the quantum nature of water,this framework accurately predicts its structural,thermodynamic,and transport properties across a broad temperature range,enabling fast,accurate,and simultaneous prediction of self-diffusion coefficient,viscosity,and thermal conductivity.This work represents a major stride in water modeling,providing a unified and robust approach for exploring water’s thermodynamic and transport properties,with broad applications across multiple scientific disciplines.
基金supported by the Key Program of the National Natural Science Foundation of China(NSFC)(Grant No.12035005)supported by NSFC(Grant No.12065016)+2 种基金supported by NSFC(Grant No.11905218)the Discipline-Team of Liupanshui Normal University of China(Grant No.LPSSY2023XKTD11)the Scientific Research Start-Up Funds of Hangzhou Normal University(Grant No.4245C50224204016)。
文摘We treat two identical and mutually independent two-level atoms that are coupled to a quantum field as an open quantum system.The master equation that governs their evolution is derived by tracing over the degree of freedom of the field.With this,we compare the entanglement dynamics of the two atoms moving with different trajectories inκ-deformed and Minkowski spacetimes.Notably,when the environment-induced interatomic interaction does not exist,the entanglement dynamics of two static atoms inκ-deformed spacetime are reduced to that in Minkowski spacetime in the case that the spacetime deformation parameterκis sufficiently large as theoretically predicted.However,if the atoms undergo relativistic motion,regardless of whether inertial or non-inertial,their entanglement dynamics inκ-deformed spacetime behave differently from that in Minkowski spacetime even whenκis large.We investigate various types of entanglement behavior,such as decay and generation,and discuss how different relativistic motions,such as uniform motion in a straight line and circular motion,amplify the differences in the entanglement dynamics between theκ-deformed and Minkowski spacetime cases.In addition,when the environment-induced interatomic interaction is considered,we find that it may also enhance the differences in the entanglement dynamics between these two spacetimes.Thus,in principle,one can tell whether she/he is inκ-deformed or Minkowski spacetime by checking the entanglement behavior between two atoms in certain circumstances.
