QMCDB: A Living Database to Accelerate Worldwide Development & Usage of Quantum Monte Carlo Methods
Elif Ertekin, University of Illinois at Urbana-Champaign
Usage Details
Lucas Wagner, Elif Ertekin, Hitesh Changlani, Brian Busemeyer, Jaehyung Yu, Joshua Schiller, Awadhesh Narayan, Brian BlankenauThe purpose of this project is to use Blue Waters to carry out automated, high-throughput quantum Monte Carlo calculations of condensed matter systems. This effort is part of our larger goal of developing a living database (entitled QMCDB, “Quantum Monte Carlo DataBase”) of materials properties calculated via the highly accurate quantum Monte Carlo technique. The systems simulated on Blue Waters will be incorporated into our database in an automated manner, and the database will be made available to the international materials modeling community. This online platform for easy, searchable data exchange at the international scale will help to accelerate the knowledge base around the use of QMC for materials modeling and simulation and enable its evolution from a technique of the physics community to a tool for real engineering materials design and simulation. The work we propose would not be possible without the Blue Waters system, which will allow the calculation of the properties of a large class (~40 in the first year) of materials ranging from classic to exotic semiconductor materials, photovoltaics, thermoelectrics, and metallic systems; we will take advantage of the near-linear scaling of our methods and code up to several thousand nodes.
