Andreas W. Götz

Biography

I am a research scientist at the San Diego Supercomputer Center where I lead a research group in Computational Chemistry in the Division of Data Enabled Scientific Computing. I develop and employ computational methods that combine quantum mechanics, classical molecular mechanics, statistical mechanics and machine learning for simulations of molecules, biological condensed phase systems, and materials. I develop algorithms, improved parameter sets, and software for high-performance computing platforms including massively parallel graphics processing units and many-core CPU architectures. I integrate my developments into the open source quantum chemistry software QUICK, the ADF software for density functional theory (DFT) calculations, and the Amber software for molecular dynamics simulations. The latter two are used by thousands of researchers in academic and industrial research. Using this software we study environmentally relevant chemical reactions, electronic properties of nanomaterials for energy applications, and enzymatic processes that are important in the biochemistry of the living cell. I am PI or co-PI on several NSF and NIH awards and I am PI in the Center for Aerosol Impacts on Chemistry of the Environment (CAICE) at UCSD. I am co-founder of ATTMOS Inc. I obtained my PhD from Friedrich-Alexander University in Erlangen, Germany, working on density fitting approaches in molecular DFT calculations. Prior to joining the San Diego Supercomputer Center at UC San Diego I performed postdoctoral research at the VU University in Amsterdam developing multi-scale DFT embedding methods.