Paper Info
Title
Pushing back the limit of ab-initio quantum transport simulations on hybrid supercomputers
Abstract
The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap matrices generated by CP2K for a given system, OMEN solves the Schrödinger equation with open boundary conditions (OBCs) for all possible electron momenta and energies. To accelerate this core operation a robust algorithm called SplitSolve has been developed. It allows to simultaneously treat the OBCs on CPUs and the Schrödinger equation on GPUs, taking advantage of hybrid nodes. Our key achievements on the Cray-XK7 Titan are (i) a reduction in time-to-solution by more than one order of magnitude as compared to standard methods, enabling the simulation of structures with more than 50000 atoms, (ii) a parallel efficiency of 97% when scaling from 756 up to 18564 nodes, and (iii) a sustained performance of 15 DP-PFlop/s.
Year
DOI
Venue
2015
10.1145/2807591.2807673
International Conference for High Performance Computing, Networking, Storage, and Analysis
Keywords
Field
DocType
ab-initio quantum transport simulations,hybrid supercomputers,CP2K density-functional theory package,OMEN nano-device simulator,Hamiltonian matrix,overlap matrix,Schrodinger equation,open boundary conditions,OBC,SplitSolve algorithm,Cray-XK7 Titan,GPU,graphics processing unit
Boundary value problem,CP2K,Supercomputer,Hamiltonian (quantum mechanics),Computer science,Matrix (mathematics),Schrödinger equation,Parallel computing,Transport phenomena,Scaling,Distributed computing
Conference
ISBN
Citations 
PageRank 
978-1-5090-0273-3
4
0.75
References 
Authors
9
6
Name
Order
Citations
PageRank
Mauro Calderara140.75
Sascha Brück240.75
Andreas Pedersen341.09
Mohammad H. Bani-Hashemian440.75
Joost VandeVondele57110.26
Mathieu Luisier6568.55