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Title: Electron-Ion Dynamics with Time-Dependent Density Functional Theory: Towards Predictive Solar Cell Modeling: Final Technical Report

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.
Authors:
 [1]
  1. Hunter College City University of New York, New York, NY (United States)
Publication Date:
OSTI Identifier:
1262274
Report Number(s):
DOE-CUNY--8623
DOE Contract Number:
SC0008623
Resource Type:
Technical Report
Research Org:
Hunter College City University of New York, New York, NY (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY