502 citations · 620 across the 9 of their papers we have counts for
5 papers · 1 filter
Topological Transformations in Hyperuniform Pentagonal 2D Materials Induced by Stone-Wales Defects
Yu Zheng, Duyu Chen, Lei liu +2
We discover two distinct topological pathways through which the pentagonal Cairo tiling (P5), a structural model for single-layer pyrite materials, respectively transforms i…
Electrical and thermal transport properties of medium-entropy SiyGeySnx alloys
Duo Wang, Lei Liu, Mohan Chen +1
Electrical and thermal transport properties of disordered materials have long been of both theoretical interest and engineering importance. As a new class of materials with an intr…
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
Weile Jia, Han Wang, Mohan Chen +5
For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD application…
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
Denghui Lu, Han Wang, Mohan Chen +6
We present the GPU version of DeePMD-kit, which, upon training a deep neural network model using ab initio data, can drive extremely large-scale molecular dynamics (MD) simulation…
Retention and Recycling of Deuterium in Liquid Lithium-Tin Slab Studied by First-Principles Molecular Dynamics
Daye Zheng, Zhen-Xiong Shen, Mohan Chen +2
Understanding the retention and recycling of hydrogen isotopes in liquid metal plasma-facing materials such as liquid Li, Sn, and Li-Sn are of fundamental importance in designing m…