Electronic-Structure: MECCA and QMCPACK

We will focus on specific developments to utilize two codes (an all-electron KKR-DFT Fortran code and general QMC C++ package) that potentially can deliver petascale performance in the near term. While some internal development of each package is warranted, a critical synergism is to use the CS developments that involve advances in libraries, analysis tools, etc., to enhance the performance of these existing codes and deliver petascale performance on showcase problems.
 

Investigator: Duane D. Johnson

Electronic-Structure Information

Areas of Interest: