Package

exasp2

Description

ExaSP2 is a reference implementation of typical linear algebra
algorithms and workloads for a quantum molecular dynamics (QMD)
electronic structure code. The algorithm is based on a recursive second-
order Fermi-Operator expansion method (SP2) and is tailored for density
functional based tight-binding calculations of material systems. The SP2
algorithm variants are part of the Los Alamos Transferable Tight-binding
for Energetics (LATTE) code, based on a matrix expansion of the Fermi
operator in a recursive series of generalized matrix-matrix
multiplications. It is created and maintained by Co-Design Center for
Particle Applications (CoPA). The code is intended to serve as a vehicle
for co-design by allowing others to extend and/or reimplement as needed
to test performance of new architectures, programming models, etc.

Note