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DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
Wenfei Li, Qi Ou, Yixiao Chen +9
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 mechanica…
Dissolving salt is not equivalent to applying a pressure on water
Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos +2
Salt water is ubiquitous, playing crucial roles in geological and physiological processes. Despite centuries of investigations, whether or not water's structure is drastically chan…
Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling
Renxi Liu, Chunyi Zhang, Xinyuan Liang +3
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty m…
Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
Fujie Tang, Jianhang Xu, Diana Y. Qiu +1
Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be…
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Chunyi Zhang, Fujie Tang, Mohan Chen +5
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately…
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…