Collaborative Research: SI2-SSI: Software Framework for Electronic Structure of Molecules and Solids

  • Shiozaki, Toru (PD/PI)

Project: Research project

Project Details

Description

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.
StatusFinished
Effective start/end date8/1/167/31/20

Funding

  • National Science Foundation (ACI-1550481)

Fingerprint

Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.