Professor Wasserman's research group develops methods to calculate the electronic properties of molecules. Their main goal is to understand the reactivity of molecules from first principles and, particularly, the role played by electron-electron interactions. The equations that need to be solved have been well known since the 1920s, but solving them in practice is impossible, even with modern supercomputers. To achieve “chemical accuracy” in real molecules (~1 kcal/mol), one must find physically sound shortcuts to the full solution of the Schrödinger equation. The group spends most of its time looking for such shortcuts using pencil and paper, as in the 1920s, but then test the models on modern supercomputers. Most of their current work is on Partition Density Functional Theory (P-DFT), a method that reformulates the very popular DFT by using fragment densities as the main variables. They have shown that P-DFT can reach chemical accuracy while allowing for more efficient electronic-structure calculations.

Toyota Research Institute of North America, Purdue College of Science, Purdue College of Engineering, Purdue Department of Chemistry, Purdue Department of Physics and Astronomy, Purdue School of Electrical and Computer Engineering, Purdue Quantum Science and Engineering Institute

Researchers should cite this work as follows:

• Adam Wasserman (2023), "Electronic Structure Theory," https://nanohub.org/resources/38203.

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1. chemistry
2. electronic structure
3. quantum science and information