Xifan Wu
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View article: Ion-specific hydration structures revealed by SCAN-based ab initio simulations*
Ion-specific hydration structures revealed by SCAN-based ab initio simulations* Open
Hydrated ions play essential roles in diverse chemical and biological processes, yet accurately characterizing their hydration structures remains challenging due to delicate interplay of ion-water and water-water interactions. Here, we use…
View article: Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential
Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential Open
ZnCl2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous ZnCl2 electrolytes with concentrations ranging from…
View article: Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-Bond Network
Optical Absorption Spectroscopy Probes Water Wire and Its Ordering in a Hydrogen-Bond Network Open
Water wires, quasi-one-dimensional chains composed of hydrogen-bonded (H-bonded) water molecules, play a fundamental role in numerous chemical, physical, and physiological processes. Yet direct experimental detection of water wires has bee…
View article: Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces
Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces Open
View article: Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations Open
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
View article: Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach
Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach Open
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 the NaCl solution and pure water are computed by using a r…
View article: Why Dissolving Salt in Water Decreases Its Dielectric Permittivity
Why Dissolving Salt in Water Decreases Its Dielectric Permittivity Open
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 response of the solvent water molecules. Herein, we employ an ad…
View article: Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach Open
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 the NaCl solution and pure water are computed by using a r…
View article: Why does dissolving salt in water decrease its dielectric permittivity
Why does dissolving salt in water decrease its dielectric permittivity Open
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 response of the solvent water molecules. Herein, we employ an ad…
View article: Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report)
Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014 - July 31, 2018; Center for Complex Materials from First Principles (CCM) August 1, 2018 - July 31, 2021 (Final Report) Open
The mission of the DOE Energy Frontier Research Centers CCDM (2014-2018) and CCM (2018-2021) was to theoretically develop, computationally apply, and experimentally validate electronic structure methods for all materials, with a focus on t…
View article: DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials Open
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 levels of QM methods,…
View article: DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials Open
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 high-level QM methods, such as …
View article: Structural and dynamic properties of solvated hydroxide and hydronium ions in water from <i>ab initio</i> modeling
Structural and dynamic properties of solvated hydroxide and hydronium ions in water from <i>ab initio</i> modeling Open
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–…
View article: Many-body effects in the X-ray absorption spectra of liquid water
Many-body effects in the X-ray absorption spectra of liquid water Open
Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, wh…
View article: Convert Widespread Paraelectric Perovskite to Ferroelectrics
Convert Widespread Paraelectric Perovskite to Ferroelectrics Open
While nature provides a plethora of perovskite materials, only a few exhibit large ferroelectricity and possibly multiferroicity. The majority of perovskite materials have the nonpolar CaTiO_{3}(CTO) structure, limiting the scope of their …
View article: Dissolving salt is not equivalent to applying a pressure on water
Dissolving salt is not equivalent to applying a pressure on water Open
View article: Data from "Dissolving salt is not equivalent to applying a pressure on water"
Data from "Dissolving salt is not equivalent to applying a pressure on water" Open
This dataset contains data relates to the publication "Dissolving salt is not equivalent to applying a pressure on water", by Zhang et al., 2021. In this work, we use deep potential molecular dynamics simulation to study the structure of w…
View article: Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials
Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials Open
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 normed (SCAN) functional has been extensively demonstrated…
View article: Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation Open
Photoelectron spectroscopy experiments in ionic solutions reveal important electronic structure information, in which the interaction between hydrated ions and water solvent can be inferred. Based on many-body perturbation theory with GW a…
View article: Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials Open
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 normed (SCAN) functional has been extensively demonstrated…
View article: Importance of nuclear quantum effects on the hydration of chloride ion
Importance of nuclear quantum effects on the hydration of chloride ion Open
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 (NQEs) are shown to weaken hydrogen bonding between the chlorid…
View article: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" Open
This dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at…
View article: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" Open
This dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at…
View article: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" Open
This dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at…
View article: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" Open
This dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at…
View article: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" Open
This dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at…
View article: Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water"
Data from "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water" Open
This dataset contains all data related to the publication "Many-Body Effects in the X-ray Absorption Spectra of Liquid Water", by F. Tang et al., 2021. In this work, we used deepmd to generate snapshots of H2O, D2O at…
View article: Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional
Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional Open
Here, Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H2O) and heavy water (D2O) within the isothermalisobaric ensemble. In particular, the deep n…
View article: Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional
Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional Open
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is trai…
View article: Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer
Stabilization of Hydroxide Ions at the Interface of a Hydrophobic Monolayer on Water via Reduced Proton Transfer Open
We report a joint study using surface-specific sum-frequency vibrational spectroscopy and ab initio molecular dynamics simulations, respectively, on a pristine hydrophobic (sub)monolayer hexane-water interface, namely, the hexane/water int…