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Charge density and redox potential of LiNiO2 using ab initio diffusion quantum Monte Carlo
Kayahan Saritas, Eric R. Fadel, Boris Kozinsky +1
Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithi…
Predicting charge density distribution of materials using a local-environment-based graph convolutional network
Sheng Gong, Tian Xie, Taishan Zhu +4
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practic…
Graph Dynamical Networks for Unsupervised Learning of Atomic Scale Dynamics in Materials
Tian Xie, Arthur France-Lanord, Yanming Wang +2
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and envir…