Focus Area 2(c) Computational Studies of Actinides in Solution and Waste Forms for Anions

  Led by Enrique Batista


Goals: Elucidate the electronic structure of actinide-containing molecules and materials using high-performance computational facilities and quantum-mechanical methods:

  • First Principle techniques based on Density Functional and Wave-function methodologies.
  • Close collaboration with experimentalists by sharing of respective data sets
  • Mutual validation of calculations and measurements.
  • Simulation of realistic physical systems.
  • Scientific Integration: The theoretical studies integrate with the experimental efforts in Synthesis (FSU, LANL, FIU), Spectroscopy (LANL, NHMFL), Thermochemistry (LBNL, LANL, UPenn), in the study of the same physical systems by bringing insight to the experimental data from calculation of the electronic structure.
  • Mechanisms for collaboration: Student and staff exchange among the participating institutions, timely Data sharing, Computing resources, Visiting programs at Natl. Labs. etc.


Last Updated: Thursday, March 21, 2019 at 9:48 PM