502 citations · 759 across the 8 of their papers we have counts for
8 papers
High-performance linear-scaling electronic structure method via chromatic superposition states
Zhikang Jiang, Zhizhi Xiao, Mingfa Tang +4
We introduce a high-performance linear-scaling electronic structure method that employs chromatic superposition states (CSS) as a low-dimensional, high-fidelity representation, whi…
Phonons in magic-angle twisted bilayer graphene
Xiaoqian Liu, Ran Peng, Zhaoru Sun +1
Magic-angle twisted bilayer graphene (TBG) has attracted significant interest recently due to the discoveries of diverse correlated and topological states in this system. Despite t…
Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
Jianhang Xu, Zhaoru Sun, Chunyi Zhang +4
Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQE…
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
Zhaoru Sun, Lixin Zheng, Mohan Chen +3
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-int…
Structural, Electronic, and Dynamical Properties of Liquid Water by ab initio Molecular Dynamics based on SCAN Functional within the Canonical Ensemble
Lixin Zheng, Mohan Chen, Zhaoru Sun +4
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the SCAN meta-GGA functional approximation, and carr…
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio app…
X-ray absorption of liquid water by advanced ab initio methods
Zhaoru Sun, Mohan Chen, Lixin Zheng +7
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excit…
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…