We develop efficient theory, algorithms, and programs for accurately computing electronic structure of solids using Gaussian basis functions. The program will be (in part) developed in the open source program package, bagel. The applications that this research will enable range from predictive computation of heterogeneous catalysis to electron transfers and charge-separation dynamics at the interfaces in photovoltaics.
|Effective start/end date||8/1/16 → 7/31/20|
- National Science Foundation (ACI-1550481)