Daye Zheng

Cooperative Effect in a Graphite Intercalation Compound: Enhanced Mobility of AlCl4 in the Graphite Cathode of Aluminum-Ion Batteries

Lixin He, X. Ren, Qianpeng Wang, 2019, Physical Review Applied.

DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

Linfeng Zhang, Han Wang, Mohan Chen, 2022, ArXiv.

DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials

Linfeng Zhang, Han Wang, Mohan Chen, 2022, The journal of physical chemistry. A.

Diffusion coefficients of Mg isotopes in MgSiO3 and Mg2SiO4 melts calculated by first-principles molecular dynamics simulations

Lixin He, Daye Zheng, F. Huang, 2018 .

First-principles molecular dynamics study of deuterium diffusion in liquid tin.

Lixin He, X. Ren, Mohan Chen, 2017, The Journal of chemical physics.

Retention and recycling of deuterium in liquid lithium-tin slab studied by first-principles molecular dynamics

Lixin He, X. Ren, Mohan Chen, 2020, 2001.03927.

Accurate stress calculations based on numerical atomic orbital bases: Implementation and benchmarks

Lixin He, Xinguo Ren, Daye Zheng, 2021, Comput. Phys. Commun..

Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r2SCAN functionals.

X. Ren, Mohan Chen, Daye Zheng, 2023, The Journal of chemical physics.