Mark S. Gordon

More than 650 scientific papers

Interests include the development and application of new methods in scalable electronic structure theory, especially for correlated and multi-determinant wavefunctions, and methods for studying environmental effects on reaction mechanisms, all in the electronic structure code GAMESS. The recent parallel developments include highly scalable methods for open and closed shell energies and gradients for the resolution of the identity second order perturbation theory for both CPUs and GPUs, and resolution of the identity CCSD(T) for CPUs. The interest in environmental effects has led to the development of the effective fragment potential (EFP) and effective fragment molecular orbital (EFMO) methods. The EFP approach, originally developed to provide an accurate potential for water, has now been extended so that one can automatically generate accurate and efficient potentials for any species, since the method does not rely on any fitted parameters. A library associated with GAMESS, LibCChem, has both CPU and GPU capabilities. Recent Hartree-Fock calculations have been performed on a cluster of more than 20,000 water molecules. That calculation used 95% of Summit, the number 2 computer in the 2020 Top 500 list, and required only 2200 seconds. The common motivation throughout all of this research is to develop an understanding of the mechanisms of chemical reactions in ground and excited electronic states.