249 citations · 279 across the 40 of their papers we have counts for
4 papers · 1 filter
Amplitude Expansion Phase Field Crystal (APFC) Modeling based Efficient Dislocation Simulations using Fourier Pseudospectral Method
Xinyi Wei, Yangshuai Wang, Kai Jiang +1
Crystalline defects critically influence material properties, necessitating accurate simulation methods. Existing approaches, from atomic-scale configurations to continuum elastici…
Surrogate models for vibrational entropy based on a spatial decomposition
Tina Torabi, Yangshuai Wang, Christoph Ortner
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evalua…
MeshAC: A 3D Mesh Generation and Adaptation Package for Multiscale Coupling Methods
Kejie Fu, Mingjie Liao, Yangshuai Wang +2
This paper introduces the MeshAC package, which generates three-dimensional adaptive meshes tailored for the efficient and robust implementation of multiscale coupling methods. Whi…
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…