922 citations · 4.9k across the 51 of their papers we have counts for
51 papers
Ab initio electronic conductivity of Fe-bearing post-perovskite
Yihang Peng, Yupei Zhang, Shuai Zhang +5
The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio ca…
Why does dissolving salt in water decrease its dielectric permittivity
Chunyi Zhang, Shuwen Yue, Athanassios Z. Panagiotopoulos +2
The dielectric permittivity of salt water decreases on dissolving more salt. For nearly a century, this phenomenon has been explained by invoking saturation in the dielectric respo…
Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
Fujie Tang, Kefeng Shi, Xifan Wu
X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of…
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…
Convert widespread paraelectric perovskite to ferroelectrics
Hongwei Wang, Fujie Tang, Massimiliano Stengel +4
While nature provides a plethora of perovskite materials, only a few exhibits large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the non…
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…