5 papers
Neural network impurity solver for real-frequency dynamical mean-field theory
Fenglin Deng, Yi Lu, Xiaodong Cao +1
We introduce a neural network impurity solver for real-frequency DMFT that employs a multihead cross-attention mechanism to map hybridization functions to spectral functions, condi…
Mechanism of Anisotropic Crystallization and Phase Transitions under Van der Waals Squeezing
Yuxiang Gao, Zhicheng Zhong
Mechanical confinement strategies, such as van der Waals (vdW) squeezing, have emerged as promising routes for synthesizing non-vdW two-dimensional (2D) layers, surprisingly yieldi…
T-MSD: An improved method for ionic diffusion coefficient calculation from molecular dynamics
Yuxiang Gao, Xiaodong Cao, Zhicheng Zhong
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculati…
Pre-training, fine-tuning, and distillation (PFD): Automatically generating machine learning force fields from universal models
Ruoyu Wang, Yuxiang Gao, Hongyu Wu +1
Universal force fields generalizable across the periodic table represent a new trend in computational materials science. However, the applications of universal force fields in mate…
Vision Transformer Neural Quantum States for Impurity Models
Xiaodong Cao, Zhicheng Zhong, Yi Lu
Transformer neural networks, known for their ability to recognize complex patterns in high-dimensional data, offer a promising framework for capturing many-body correlations in qua…