We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with othe...
Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee,...
Simulating the in-water ocean light field is a daunting task. Ocean waters are one of the richest participating media, where light interacts not only with water molecules, but wit...
Rapid increases in computing and communication performance are exacerbating the long-standing problem of performance-limited input/output. Indeed, for many otherwise scalable para...
Phyllis Crandall, Ruth A. Aydt, Andrew A. Chien, D...
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
Aiichiro Nakano, Rajiv K. Kalia, Ken-ichi Nomura, ...
Many programs exploit shared-memory parallelism using multithreading. Threaded codes typically use locks to coordinate access to shared data. In many cases, contention for locks r...
Nathan R. Tallent, John M. Mellor-Crummey, Allan P...