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,...
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...
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...
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...