Xin-Gao Gong

Yan Pan, Xiaoying Dai, Stefano de Gironcoli et al.

Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers

Guanjian Cheng, Xin-Gao Gong, Wan-Jian Yin

We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the crystal graph neural network and Bayesian optimization. The proposed approach effectively obtains the crystal structure with the strongest atomic cohesion from all possible crystals. Several new crystals with high atomic cohesion are identified and confirmed by density functional theory for thermodynamic and dynamic stability. Our method introduces a novel approach to inverse materials design with additional functional properties for practical applications.