Trillion-atom molecular dynamics simulations with ab initio accuracy
Fuente:
arXiv
Saved in:
| Main Authors: | Suo, Pengfei, Cao, Wudi, Wu, Xingxing, Zhang, Wenjie, Fan, Zheyong, Xian, Shuanghan, Wang, Rui, Qian, Cheng, Liang, Chao, Yuan, Qinghong, Chen, Xiaoshuang, Guan, Pengfei, Bu, Jingde, Tian, Hongzhen, Su, Yanjing, Ding, Feng, Wang, Lin-Wang |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
A high-efficiency neuroevolution potential for tobermorite and calcium silicate hydrate systems with ab initio accuracy
by: Xu, Xiao, et al.
Published: (2025)
by: Xu, Xiao, et al.
Published: (2025)
Automated atomistic simulations of dissociated dislocations with ab initio accuracy
by: Mismetti, Laura, et al.
Published: (2023)
by: Mismetti, Laura, et al.
Published: (2023)
The anodic dissolution kinetics of Mg alloys in water based on ab initio molecular dynamics simulations
by: Jieqiong Yan, et al.
Published: (2024)
by: Jieqiong Yan, et al.
Published: (2024)
Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential
by: Song, Keke, et al.
Published: (2024)
by: Song, Keke, et al.
Published: (2024)
Chemical speciation and structure of kimberlite melts from ab initio molecular dynamics simulations
by: Anzulović, Ana
Published: (2025)
by: Anzulović, Ana
Published: (2025)
Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
by: Gu, Qiangqiang, et al.
Published: (2023)
by: Gu, Qiangqiang, et al.
Published: (2023)
Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop GPUs
by: Zhou, Xiaoye, et al.
Published: (2024)
by: Zhou, Xiaoye, et al.
Published: (2024)
Time evolution of natural orbitals in ab initio molecular dynamics
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)
A fully ab initio approach to inelastic atom-surface scattering
by: Kelley, Michelle M., et al.
Published: (2023)
by: Kelley, Michelle M., et al.
Published: (2023)
Machine-learning-enabled methodology for the ab-initio simulations of sub-$μ$m-wide nanoribbons
by: Peng, Guan-Hao, et al.
Published: (2025)
by: Peng, Guan-Hao, et al.
Published: (2025)
Thermal conductivity of Li$_3$PS$_4$ solid electrolytes with ab initio accuracy
by: Tisi, Davide, et al.
Published: (2024)
by: Tisi, Davide, et al.
Published: (2024)
High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics
by: Wang, Hao, et al.
Published: (2025)
by: Wang, Hao, et al.
Published: (2025)
Enhancing interfacial thermal transport by nanostructures: Monte Carlo simulations with ab initio phonon properties
by: Luo, Wenzhu, et al.
Published: (2024)
by: Luo, Wenzhu, et al.
Published: (2024)
A cavity QED system with defect-free single-atom array strongly coupled to an optical cavity
by: Wang, Zhihui, et al.
Published: (2025)
by: Wang, Zhihui, et al.
Published: (2025)
GPU acceleration of ab initio simulations of large-scale identical particles based on path integral molecular dynamics
by: Xiong, Yunuo
Published: (2024)
by: Xiong, Yunuo
Published: (2024)
High-precision measurement of microwave electric field by cavity-enhanced critical behavior in a many-body Rydberg atomic system
by: Wang, Qinxia, et al.
Published: (2025)
by: Wang, Qinxia, et al.
Published: (2025)
An ab initio spectroscopic model of the molecular oxygen atmospheric and infrared bands
by: Somogyi, Wilfrid, et al.
Published: (2025)
by: Somogyi, Wilfrid, et al.
Published: (2025)
Efficient calculation of unbiased atomic forces in ab initio Variational Monte Carlo
by: Nakano, Kousuke, et al.
Published: (2023)
by: Nakano, Kousuke, et al.
Published: (2023)
Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy
by: Kumar, Shashikant, et al.
Published: (2024)
by: Kumar, Shashikant, et al.
Published: (2024)
In-medium nucleon-nucleon cross sections from relativistic ab initio calculations
by: Wang, Tianyu, et al.
Published: (2025)
by: Wang, Tianyu, et al.
Published: (2025)
A general-purpose neural network potential for Ti-Al-Nb alloys towards large-scale molecular dynamics with ab initio accuracy
by: Zhao, Zhiqiang, et al.
Published: (2024)
by: Zhao, Zhiqiang, et al.
Published: (2024)
Electronic opacities of Jupiter's and Saturn's interior from ab initio simulations
by: Preising, Martin, et al.
Published: (2026)
by: Preising, Martin, et al.
Published: (2026)
Temperature dependence of electronic conductivity from ab initio thermal simulation
by: Hussein, Ridwan, et al.
Published: (2026)
by: Hussein, Ridwan, et al.
Published: (2026)
Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations
by: Shen, Xiao, et al.
Published: (2024)
by: Shen, Xiao, et al.
Published: (2024)
Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
by: Kreuzer, Lucas P., et al.
Published: (2024)
by: Kreuzer, Lucas P., et al.
Published: (2024)
Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite
by: Fonari, Alexandr, et al.
Published: (2024)
by: Fonari, Alexandr, et al.
Published: (2024)
Tensor-force effects on nuclear matter in relativistic ab initio theory
by: Wang, Sibo, et al.
Published: (2024)
by: Wang, Sibo, et al.
Published: (2024)
Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential
by: Cao, Shuo, et al.
Published: (2025)
by: Cao, Shuo, et al.
Published: (2025)
General ab initio framework for chiral phonons induced by electronic order
by: Zhang, Shuai, et al.
Published: (2025)
by: Zhang, Shuai, et al.
Published: (2025)
Revealing the impact of chemical short-range order on radiation damage in MoNbTaVW high-entropy alloys using a machine-learning potential
by: Liu, Jiahui, et al.
Published: (2025)
by: Liu, Jiahui, et al.
Published: (2025)
Exploring binary intermetallics for advanced interconnect applications using ab initio simulations
by: Sankaran, Kiroubanand, et al.
Published: (2025)
by: Sankaran, Kiroubanand, et al.
Published: (2025)
Multi-neutron correlations in light nuclei via ab-initio lattice simulations
by: Zhang, Shuang, et al.
Published: (2025)
by: Zhang, Shuang, et al.
Published: (2025)
Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation
by: Jun Yang
Published: (2024)
by: Jun Yang
Published: (2024)
PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations
by: Liang, Ting, et al.
Published: (2025)
by: Liang, Ting, et al.
Published: (2025)
Assessing the atomic moment picture of spin dynamics: the perspective of \textit{ab initio} magnon wavefunction
by: Lin, Yihao, et al.
Published: (2024)
by: Lin, Yihao, et al.
Published: (2024)
Environment-dependent tight-binding models from ab initio pseudo-atomic orbital Hamiltonians
by: Nardelli, Marco Buongiorno
Published: (2026)
by: Nardelli, Marco Buongiorno
Published: (2026)
Time-dependent ab__initio molecular-orbital decomposition for high-harmonic generation spectroscopy
by: Marchetta, Marco, et al.
Published: (2025)
by: Marchetta, Marco, et al.
Published: (2025)
Deep Learning of ab initio Hessians for Transition State Optimization
by: Yuan, Eric C. -Y., et al.
Published: (2024)
by: Yuan, Eric C. -Y., et al.
Published: (2024)
Atomic‐scale oxidation mechanism of high‐entropy carbides via density functional theory and ab initio molecular dynamics
by: Yang Bai, et al.
Published: (2025)
by: Yang Bai, et al.
Published: (2025)
Employee Status, Role Expectation and Performance Evaluation: Evidence from NBA Players
by: Pengfei Wang
Published: (2024)
by: Pengfei Wang
Published: (2024)
Similar Items
-
A high-efficiency neuroevolution potential for tobermorite and calcium silicate hydrate systems with ab initio accuracy
by: Xu, Xiao, et al.
Published: (2025) -
Automated atomistic simulations of dissociated dislocations with ab initio accuracy
by: Mismetti, Laura, et al.
Published: (2023) -
The anodic dissolution kinetics of Mg alloys in water based on ab initio molecular dynamics simulations
by: Jieqiong Yan, et al.
Published: (2024) -
Solute segregation in polycrystalline aluminum from hybrid Monte Carlo and molecular dynamics simulations with a unified neuroevolution potential
by: Song, Keke, et al.
Published: (2024) -
Chemical speciation and structure of kimberlite melts from ab initio molecular dynamics simulations
by: Anzulović, Ana
Published: (2025)