advanced.mathematics for electronic structures

project.abstract

This project develops and implements advanced and scalable mathematical methods and software in a continuing collaboration between mathematicians, computer scientists, and computational chemists, advancing the capabilities of quantum chemical methods to describe efficiently and with controlled precision the electronic structure of atoms, molecules and nano-chemical systems. Specific activities include the development of advanced mathematics and computational methods/algorithms for quantum chemistry problems in:

- Eliminating basis set error and reducing the scaling of one- and many-body methods using techniques from local correction, explicitly correlated wave functions and multiresolution analysis
- Computing efficiently accurate energy differences for large systems using local correction methods and multiresolution Green's function techniques
- Reducing the complexity and increasing the performance of software for present and anticipated high-performance computers.