2 papers
cs.AI2026
VASP Agent: An Agentic Framework for Autonomous First-principles Calculations
Zeyu Xia, Jinzhe Ma, Congjie Zheng +11
Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery. First-principles materials computation imposes a demanding standard for auton…
cond-mat.mtrl-sci2024
Exciton dissociation in two-dimensional transition metal dichalcogenides: Excited states and substrate effects
Tao Zhu, Chenhang Zheng, Lei Xu +1
Exciton dissociation plays a crucial role in the performance of optoelectronic devices based on two-dimensional (2D) transition metal dichalcogenides (TMDs). In this work, we inves…