A Comprehensive Web Infrastructure for Standardizing, Storing, and Launching Density Functional Calculations of Materials and Chemical Compounds

Density functional theory is used by many researchers funded by the Department of Energy as a method for predicting the behavior of chemicals and materials used in energy applications. However, results of these calculations are often not standardized and, even when they are, expert-level understand of the methods is needed in order to properly perform a simulation. The energy research community as a whole would benefit greatly from the centralization, standardization, and simplification of these calculations. This proposal is for the construction of a web-based infrastructure for launching and storing density functional calculations in a way that is useful to even non-experts. The main components of this infrastructure include a database of calculations that users can contribute to and view and a cloud-based platform for launching new calculations that is operable by users without any knowledge of the underlying methods. During Phase I of this project, the tools needed to extract results from density functional calculations will be built along with the database and infrastructure for storing them. In Phase II of this project, standards will be developed for calculating properties of chemicals and materials within density functional theory that allows them to be directly comparable to one another. A web-based platform for launching these calculations will be engineered that allows for calculations to be performed in the cloud by users who may not have a background in computational methods, opening these tools to a larger audience than they have today. As a simulation tool, density functional theory allows for the study of many more materials than is possible by experimental methods. By opening these tools and their results to more researchers, materials and chemicals can be studied for use in energy applications more efficiently and their development accelerated. This platform can serve as a central hub for density functional calculations within the energy research community. Simulations of materials and chemicals require expert-level understanding to perform. Even when done correctly, the community lacks a central repository where results can be shared. This project aims to build a cloud-based platform that allows non-experts to perform and store calculations of materials and chemicals useful for energy applications.