Computational Chemistry and Nanomaterials Sciences

Computer Science and Engineering - Computational Chemistry and Nanomaterials Sciences

The Computational Chemistry and Nanomaterials Sciences Group delivers chemical, nanomaterials and condensed phase science at the forefront of the field through high-performance computing and leads and contributes to the development of Quantum Monte Carlo, computational chemistry methodology, and Hubbard applications, as well as machine-learning methods for experimental data.  Application examples include QMCPACK, DCA++, and more.