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A Hardware-Accelerated Quantum Monte Carlo framework (HAQMC) for N-body systems

机译：用于N体系统的硬件加速量子蒙特卡洛框架（HAQMC）

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摘要

Interest in the study of structural and energetic properties of highly quantum clusters, such as inert gas clusters has motivated tile development of a hardware-accelerated framework for Quantum Monte Carlo simulations. In the Quantum Monte Carlo method, the properties of a system of atoms, such as the ground-state energies, are averaged over a number of iterations. Our framework is aimed at accelerating the computations in each iteration of the QMC application by offloading the calculation of properties, namely energy and trial wave function, onto reconfigurable hardware. This gives a user tile capability to run simulations for a large number of iterations, thereby reducing the statistical uncertainty in the properties, and for larger clusters. This framework is designed to run oil the Cray XD1 high performance reconfigurable computing platform, which exploits the coarse-grained parallelism of the processor along with the fine-grained parallelism of the reconfigurable computing devices available in the form of fieldprogrammable gate arrays. In this paper, we illustrate the functioning of the framework, which can be used to calculate the energies for a model cluster of helium atoms. In addition, we present the capabilities of the framework that allow the user to vary the chemical identities of the simulated atoms.
机译：对高量子团簇（例如惰性气体团簇）的结构和能量性质研究的兴趣促使人们开发了用于量子蒙特卡洛模拟的硬件加速框架。在量子蒙特卡洛方法中，原子系统的属性（例如基态能量）是在多次迭代中求平均值的。我们的框架旨在通过将属性计算（即能量和试波函数）卸载到可重新配置的硬件上，来加快QMC应用程序每次迭代中的计算速度。这为用户提供了针对大量迭代运行模拟的功能，从而减少了属性以及较大聚类的统计不确定性。该框架旨在运行Cray XD1高性能可重配置计算平台，该平台利用处理器的粗粒度并行性以及以现场可编程门阵列形式提供的可重配置计算设备的细粒度并行性。在本文中，我们说明了框架的功能，该框架可用于计算氦原子模型簇的能量。此外，我们介绍了框架的功能，该功能允许用户更改模拟原子的化学身份。

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