Hydrogen-bonded materials, such as water and aqueous solutions, are important materials. This award supports theoretical and computational research and educational activities aimed at achieving a fundamental understanding of the molecular structures and electronic properties of such systems as liquid water, solid ice, and aqueous ionic solutions, by utilizing parameter-free quantum mechanical simulations. Professor Wu uses a combination of advanced molecular dynamics simulations and accurate electronic structure methods based on electronic excitation theory to predict the spectral properties of hydrogen-bonded materials and correlate the computed features with experimental spectroscopy measurements. Such computational modeling studies deepen our understanding of the physical, chemical, and biological processes closely related to life sciences, and provide useful guidance for designing photovoltaic and catalytic reactions of technological relevance in liquid water.
Prof. Wu trains graduate, undergraduate, and high school students in computational materials science by involving them at different levels in various aspects of his research program in hydrogen-bonded materials. Furthermore, Prof. Wu conducts outreach activities in close collaboration with local high school teachers in New Jersey by developing conceptual physics courses and exposing high school students and teachers to modern advances in hydrogen-bond structures of various important materials.
Hydrogen-bonded materials, such as water and aqueous solutions, are important materials. This award supports theoretical and computational research and educational activities aimed at achieving a fundamental understanding of the molecular structures and electronic properties of such systems as liquid water, solid ice, and aqueous ionic solutions, by utilizing various first principles electronic structure techniques. Professor Wu carries out the ab initio molecular dynamics simulations based on van der Waals inclusive hybrid density functionals on a variety of systems including the Hofmeister series, solvated hydroxide, solvated hydronium, solvated OH radical, and benchmark calculations for liquid water and solid ice. Furthermore, Professor Wu studies valence and core electron excitations using GW many-body perturbation theory, compares them with available experimental spectra, and assigns spectral features to hydrogen-bond structural properties.
The research involves methodological development and refinement. The hybrid functional inclusive van der Waals density functional is efficiently implemented on massively parallel computational platforms within the ab initio molecular dynamics framework. In addition, the static-GW with model screening is further extended to include the energy dependence of quasiparticles and includes the electronic screening based on random phase approximation with efficient software implementations, particularly for large disordered systems.
The PI will train graduate, undergraduate, and high school students in computational materials science by involving them at different levels in various aspects of his research program in hydrogen-bonded materials. Furthermore, the PI will conduct outreach activities in close collaboration with local high school teachers in New Jersey by developing conceptual physics courses and exposing high school students and teachers to modern advances in hydrogen-bond structures of various important materials.
