Adam Wasserman of Purdue University is supported by a CAREER award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop and apply electronic-structure methods that extend the reach of quantum-chemical approaches based on Density Functional Theory. The methods being investigated provide a new framework for developing and testing approximate density functionals for accurate calculations of ground and excited electronic states of molecules, including metastable ones. Applications include molecular dissociation, long-range charge-transfer excitations, and conductance through molecular wires - all cases where the need of accurate Kohn-Sham potentials is circumvented in the new framework by the calculation of appropriate partition potentials, a novel concept that should also prove useful in understanding chemical bonding from a non-traditional perspective. Its time-dependent extension will facilitate our understanding and teaching of modern spectroscopy and molecular electronics.
Underlying most of chemistry is the notion that the energy of two bonded fragments is lower than the sum of the energies of the isolated fragments. The difference between those two energies can be calculated accurately for any pair of fragments using the algorithms that Prof. Wasserman and his research group are developing, supported by this grant. They are implementing the new algorithms into large broadly-available quantum-chemistry codes for the benefit of the scientific community at large. They are also developing pedagogical tools to facilitate the dissemination of scientific advances in the field of electronic-structure theory, using existing resources available at Purdue University. In addition, they are increasing the involvement of Hispanic minorities by organizing scientific events that promote Hispanic participation in science research.
