Daye Zheng
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Explore the profile of Daye Zheng including associated specialties, affiliations and a list of published articles.
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Recent Articles
1.
Liu R, Zheng D, Liang X, Ren X, Chen M, Li W
J Chem Phys
. 2023 Aug;
159(7).
PMID: 37602804
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By including...
2.
Li W, Ou Q, Chen Y, Cao Y, Liu R, Zhang C, et al.
J Phys Chem A
. 2022 Dec;
126(49):9154-9164.
PMID: 36455227
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for different...
3.
Jin G, Zheng D, He L
J Phys Condens Matter
. 2021 May;
33(32).
PMID: 34044372
We present a derivation of the full formula to calculate the Berry curvature on non-orthogonal numerical atomic orbital (NAO) bases. Because usually, the number of NAOs is larger than that...
4.
Liu X, Zheng D, Ren X, He L, Chen M
J Chem Phys
. 2017 Aug;
147(6):064505.
PMID: 28810782
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity...