4 papers
Pressure-Induced B1 to B2 Phase Transition in CeN Studied by ab initio Correlation Matrix Renormalization Theory Calculations
Jun Liu, Jianhua Zhang, Yongxin Yao +2
We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For B1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient…
Ab initio calculation of atomic solid hydrogen phases based on Gutzwiller many-body wave functions
Zhuo Ye, Jun Liu, Yong-Xin Yao +3
We apply two ab initio many-body methods based on Gutzwiller wave functions, i.e., correlation matrix renormalization theory (CMRT) and Gutzwiller conjugate gradient minimization (…
exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction
Feng Zhang, Zhuo Ye, Maxim Moraru +4
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase di…
exa-AMD: A Scalable Workflow for Accelerating AI-Assisted Materials Discovery and Design
Maxim Moraru, Weiyi Xia, Zhuo Ye +4
exa-AMD is a Python-based application designed to accelerate the discovery and design of functional materials by integrating AI/ML tools, materials databases, and quantum mechanica…