Electronic Structure, Dynamics and Transport in Strongly Interacting Systems.

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Professor David Reichman of Columbia University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop new theoretical and computational methods to study the structure and properties of new materials. In this project, he will extend his research on the theory of atoms, molecules and solid-state systems to make it possible to study the properties of significantly larger molecules using sophisticated computer models. His group will also develop new theories to explain the interactions between molecules in the solid state and those in the newest semiconducting materials. This work may be useful in the design of state-of-the-art devices such as more efficient solar batteries and more powerful superconductors. In addition, Dr. Reichman will further the education of students in New York city via a hands-on program designed to teach students how to build such novel devices in New York City schools.Professor Reichman will investigate a variety of approaches for the computationally efficient selection of trial wave functions in the auxiliary field quantum Monte Carlo (AF-QMC) method for efficient transcorrelation within AF-QMC. He and his team will also investigate computational approaches to calculate dynamical response functions within AF-QMC. In the area of electron-phonon problems, he and his group develop novel cumulant-based theory for the calculation of transport properties, as well as an ab initio theory of phonon-inducted exciton binding energy renormalization. The scientific component of the work will broadly impact the design of catalysts and materials, while the outreach component will impact education of students within the New York City public school system.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.