Pushing Back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers
arXiv:1812.01396 · doi:10.1145/2807591.2807673
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 Schroedinger 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 Schroedinger 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.
References in corpus (10)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Separable Dual Space Gaussian Pseudo-potentials
- Density functional method for nonequilibrium electron transport
- Atomically thin p-n junctions with van der Waals heterointerfaces
- First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
- Two Dimensional Quantum Mechanical Modeling of Nanotransistors
- A Density Matrix-based Algorithm for Solving Eigenvalue Problems
- First-principles scattering matrices for spin-transport
- Lithiation of Tin Oxide: A Computational Study
- Transport properties and electrical device characteristics with the TiMeS computational platform: application in silicon nanowires