Hierarchical Parallelisation of Functional Renormalisation Group Calculations -- hp-fRG

The functional renormalisation group (fRG) has evolved into a versatile tool in condensed matter theory for studying important aspects of correlated electron systems. Practical applications of the method often involve a high numerical effort, motivating the question in how far High Performance Computing (HPC) can leverage the approach. In this work we report on a multi-level parallelisation of the underlying computational machinery and show that this can speed up the code by several orders of magnitude. This in turn can extend the applicability of the method to otherwise inaccessible cases. We exploit three levels of parallelisation: Distributed computing by means of Message Passing (MPI), shared-memory computing using OpenMP, and vectorisation by means of SIMD units (single-instruction-multiple-data). Results are provided for two distinct High Performance Computing (HPC) platforms, namely the IBM-based BlueGene/Q system JUQUEEN and an Intel Sandy-Bridge-based development cluster. We discuss how certain issues and obstacles were overcome in the course of adapting the code. Most importantly, we conclude that this vast improvement can actually be accomplished by introducing only moderate changes to the code, such that this strategy may serve as a guideline for other researcher to likewise improve the efficiency of their codes

Modeling Quantum Optical Components, Pulses and Fiber Channels Using OMNeT++

Quantum Key Distribution (QKD) is an innovative technology which exploits the laws of quantum mechanics to generate and distribute unconditionally secure cryptographic keys. While QKD offers the promise of unconditionally secure key distribution, real world systems are built from non-ideal components which necessitates the need to model and understand the impact these non-idealities have on system performance and security. OMNeT++ has been used as a basis to develop a simulation framework to support this endeavor. This framework, referred to as "qkdX" extends OMNeT++'s module and message abstractions to efficiently model optical components, optical pulses, operating protocols and processes. This paper presents the design of this framework including how OMNeT++'s abstractions have been utilized to model quantum optical components, optical pulses, fiber and free space channels. Furthermore, from our toolbox of created components, we present various notional and real QKD systems, which have been studied and analyzed.Comment: Published in: A. F\"orster, C. Minkenberg, G. R. Herrera, M. Kirsche (Eds.), Proc. of the 2nd OMNeT++ Community Summit, IBM Research - Zurich, Switzerland, September 3-4, 201

Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

Resource Optimized Quantum Architectures for Surface Code Implementations of Magic-State Distillation

Quantum computers capable of solving classically intractable problems are under construction, and intermediate-scale devices are approaching completion. Current efforts to design large-scale devices require allocating immense resources to error correction, with the majority dedicated to the production of high-fidelity ancillary states known as magic-states. Leading techniques focus on dedicating a large, contiguous region of the processor as a single "magic-state distillation factory" responsible for meeting the magic-state demands of applications. In this work we design and analyze a set of optimized factory architectural layouts that divide a single factory into spatially distributed factories located throughout the processor. We find that distributed factory architectures minimize the space-time volume overhead imposed by distillation. Additionally, we find that the number of distributed components in each optimal configuration is sensitive to application characteristics and underlying physical device error rates. More specifically, we find that the rate at which T-gates are demanded by an application has a significant impact on the optimal distillation architecture. We develop an optimization procedure that discovers the optimal number of factory distillation rounds and number of output magic states per factory, as well as an overall system architecture that interacts with the factories. This yields between a 10x and 20x resource reduction compared to commonly accepted single factory designs. Performance is analyzed across representative application classes such as quantum simulation and quantum chemistry.Comment: 16 pages, 14 figure

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK

Optimized Surface Code Communication in Superconducting Quantum Computers

Quantum computing (QC) is at the cusp of a revolution. Machines with 100 quantum bits (qubits) are anticipated to be operational by 2020 [googlemachine,gambetta2015building], and several-hundred-qubit machines are around the corner. Machines of this scale have the capacity to demonstrate quantum supremacy, the tipping point where QC is faster than the fastest classical alternative for a particular problem. Because error correction techniques will be central to QC and will be the most expensive component of quantum computation, choosing the lowest-overhead error correction scheme is critical to overall QC success. This paper evaluates two established quantum error correction codes---planar and double-defect surface codes---using a set of compilation, scheduling and network simulation tools. In considering scalable methods for optimizing both codes, we do so in the context of a full microarchitectural and compiler analysis. Contrary to previous predictions, we find that the simpler planar codes are sometimes more favorable for implementation on superconducting quantum computers, especially under conditions of high communication congestion.Comment: 14 pages, 9 figures, The 50th Annual IEEE/ACM International Symposium on Microarchitectur

Analyzing Learned Molecular Representations for Property Prediction

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or expert-crafted descriptors, and graph convolutional neural networks that construct a learned molecular representation by operating on the graph structure of the molecule. However, recent literature has yet to clearly determine which of these two methods is superior when generalizing to new chemical space. Furthermore, prior research has rarely examined these new models in industry research settings in comparison to existing employed models. In this paper, we benchmark models extensively on 19 public and 16 proprietary industrial datasets spanning a wide variety of chemical endpoints. In addition, we introduce a graph convolutional model that consistently matches or outperforms models using fixed molecular descriptors as well as previous graph neural architectures on both public and proprietary datasets. Our empirical findings indicate that while approaches based on these representations have yet to reach the level of experimental reproducibility, our proposed model nevertheless offers significant improvements over models currently used in industrial workflows