Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report
- Hunter College City University of New York, New York, NY (United States)
This project investigates the accuracy of currently-used functionals in time-dependent density functional theory, which is today routinely used to predict and design materials and computationally model processes in solar energy conversion. The rigorously-based electron-ion dynamics method developed here sheds light on traditional methods and overcomes challenges those methods have. The fundamental research undertaken here is important for building reliable and practical methods for materials discovery. The ultimate goal is to use these tools for the computational design of new materials for solar cell devices of high efficiency.
- Research Organization:
- Hunter College City University of New York, New York, NY (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- SC0008623
- OSTI ID:
- 1262274
- Report Number(s):
- DOE-CUNY-8623
- Country of Publication:
- United States
- Language:
- English
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