SI2-SSE: Entangled Quantum Dynamics in Closed and Open Systems, an Open Source Software Package for Quantum Simulator Development and Exploration of Synthetic Quantum Matter

在通向普适量子计算的道路上，量子模拟器，字面意思是“模拟”量子计算机，已经取得了巨大的成功，并正在实现费曼1982年提出的量子计算的最初愿景。每个这样的模拟器都需要一个专门的实验平台，建造成本约为数百万美元。这些实验有许多相互作用的部分，通常需要复杂的重新安排和数月的工作才能执行特定的量子计算。我们迫切需要一个广泛可用的、易于使用的软件工具来简化量子模拟器实验者的设计考虑。这个项目将创建这样一个工具。最初，项目研究人员将在SourceForge上设计和发布一个以一维矩阵积状态(MPS)和矩阵积密度算符(MPDO)方法为中心的开源软件包，适用于封闭和开放量子系统，任何实验者都可以下载并在本地轻松地使用它来设计和基准他们选择的量子模拟器架构。软件元素将包括(I)预先构建的广义Ising、Hubbard和其他模型，(Ii)扩展到准1D的多腿梯子，(Iii)用于短距离和远程相互作用的不同时间传播方法，以及(Iv)补充的精确对角化和量子轨迹方法。项目成员将通过与科学网关社区研究所合作的网络界面创建一个更简单的图形版本，允许任何实验者以安全和用户友好的形式在科罗拉多矿业学院的本地专用高性能计算资源上运行快速模拟和测试。最后，项目团队将开发一个关键的新软件元素，涉及一系列越来越精确的离散化方案，以模拟连续介质量子模拟器和介观极限，并控制实验中的系统误差。MPS/MPDO方法能够处理突出的量子问题，用于设计称为合成量子物质的新材料，将量子力学的边界推向强关联物理，其中粒子甚至准粒子失去了意义，并允许探索纠缠动力学的全新领域。这里提出的软件包将使150多个量子模拟器实验小组以及许多研究纠缠量子动力学的理论/计算小组能够访问这些非凡的能力，从而极大地加快量子模拟器物理的探索。该软件包将为探索远离平衡的开放量子系统动力学模型提供一个平台，由于量子模拟器提供的新的和扩展的能力，这是目前理论和计算物理界的一个重要课题；它将为新进入研究小组的研究生和开发计算物理及相关领域课程的教师提供一个教育场所。更广泛的影响活动包括将计算整合到科罗拉多矿业学院本科物理课程中，作为全国各系实现这一AAPT/APS目标的典范，例如重新设计数学物理课程，以涵盖同等部分的分析和计算方法，包括夏季REU和实习的具体研究技能。最后，研究生将接受关于解决科学问题的关键分析和高性能计算的严格数值技术的培训，包括通过科学门户开放源代码科学。从材料基因组计划到空间计划，这是一种在许多社会领域取得成功的关键方法。该项目得到了计算机与航天管理局高级网络基础设施办公室的支持。信息科学和工程和物理司，材料研究司，以及数学和物理科学局多学科活动办公室。

On the way to universal quantum computing, quantum simulators, literally "analog" quantum computers, have already been a huge success and are fulfilling Feynman's original 1982 vision of quantum computing.  Each such simulator requires a dedicated experimental platform, and costs on the order of several million dollars to build.  Such experiments have many interacting parts often requiring a complex rearrangement and months of work in order to perform a specified quantum computation.  A widely accessible and easy to use software tool to shortcut design considerations for quantum simulator experimentalists is much needed.  This project will create such a tool.  Initially, the project researchers will design and release on SourceForge an open source software package centered around 1D matrix product state (MPS) and matrix product density operator (MPDO) methods, for both closed and open quantum systems, which any experimentalist can download and easily use locally to design and benchmark their quantum simulator architecture of choice.  The software elements will include (i) prebuilt generalized Ising, Hubbard, and other models, (ii) multi-legged ladders to extend into quasi-1D, (iii) different time propagation methods for short and long-range interactions, and (iv) supplemental exact diagonalization and quantum trajectory methods.  Secondly, the project members will create an even simpler graphical version via a web interface in collaboration with the Science Gateways Community Institute which allows any experimentalist to run quick simulations and tests on local dedicated high-performance computing resources at the Colorado School of Mines in a secure and user-friendly format.  Finally, the project team will develop a key new software element in terms of a series of increasingly accurate discretization schemes to model continuum quantum simulators and mesoscopic limits, as well as control systematic error in experiments.MPS/MPDO methods enable the treatment of outstanding quantum problems for design of new materials dubbed synthetic quantum matter, push the boundaries of quantum mechanics into strongly correlated physics, where particles and even quasiparticles lose meaning, and allow exploration of totally new realms of entangled dynamics.  The software package proposed here will make these extraordinary capacities accessible to the over 150 quantum simulator experimental groups, as well as the many theoretical/computational groups investigating entangled quantum dynamics, thus greatly speeding up exploration of quantum simulator physics.  The software package will provide a platform for exploring far-from-equilibrium open quantum system dynamical models, an important topic in the theoretical and computational physics community at present due to the new and expanded capacity offered by quantum simulators; and it will provide an educational venue for new graduate students entering research groups and faculty developing courses in computational physics and related areas.  Broader impact activities include integration of computation across the Colorado School of Mines undergraduate physics curriculum as a model for departments across the country to achieve this AAPT/APS goal, e.g. redesigning the mathematical physics course to cover equal parts analytical and computational methods, including specific research skills for summer REUs and internships.  Finally, graduate students will be trained in critical analysis for scientific problem solving and rigorous numerical techniques for high-performance computing, including open source science via a science gateway, an approach key to success in a number of arenas in society, from the materials genome initiative to the space program.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science and Engineering and the Physics Division, Materials Research Division, and Office of Multidisciplinary Activities in the Directorate of Mathematical and Physical Sciences.