NWChem and NWChemEx Plane-Wave Methods

Modern plane-wave DFT methods and software (contained in the NWChem and NWChemEx packages) that allow for both geometry optimization and ab initio molecular dynamics simulations (AIMD) are described. Significant emphasis is placed on aspects of these methods that are of interest to computational chemists and useful for simulating chemistry, including techniques for calculating charged systems, exact exchange (i.e., hybrid DFT methods), and highly efficient AIMD/MM methods. Sample applications for the hydrolysis of nitroaromatic molecules, the structure of the goethite+water interface, and AIMD-EXAFS calculations for uranium metal impurities in iron-(oxyhydr)oxides are described.