SI2-SSE: Developing and Deploying Path-Integral Quantum Simulation Tools for a Broad Research Community

该奖项支持研究和教育活动，这些活动将为原子和分子系统的模拟提供路径积分蒙特卡罗代码，以及学生和非专家可以访问的量子力学水平的材料。这将激励新的研究人员贡献新的想法，并帮助建立更大的用户基础。PI将奉行基于三个原则的战略：(i)遵循软件工程实践的开源软件的持续开发必须强调对科学有及时影响的特性，鼓励直觉理解，并帮助非专业用户。以教程、文件和讲习班的形式进行的教育和推广必须大大降低非专业人员使用路径积分蒙特卡洛的障碍。（三）由合作者网络开发和执行一套高影响项目，涉及热、致密物质、冷原子、纳米电子学和量子化学，这些项目将展示开放源代码路径积分蒙特卡洛代码的研究能力。正在开发的代码已经包含了许多软件设计原则，包括面向对象的设计、XML输入、HDF5输出、GNU GPL开源分发和subversion中的代码管理。在这个项目下，PI将：(i)完成文档，包括解释科学概念的教程；制定一套基准和单元测试，以记录标准应用程序并验证代码的正确执行；（iii）在协作者网络中协调一组高影响力的项目，（iv）为正式发布制定时间表和里程碑，包括UNIX， Macintosh和Windows的可执行文件，包括pyQt4图形用户界面；以及(v)将这些改进集成到现有的nanoHUB端口和其他软件基础设施中。新的计算机代码将在通用公共许可证下发布，分析工具将使用开源的python库。该奖项支持研究和教育活动，以开发精心设计的计算机代码，用于在量子力学水平上对材料和由少量原子组成的微小结构中的电子进行高精度模拟。开发的计算机代码将通过现有的软件中心（如nanoHUB）以良好的文档形式提供给更广泛的研究界。这将使学生和非专家能够访问和使用代码来使用路径积分技术进行模拟，并产生新的想法来推进计算方法。到目前为止，路径积分方法已经应用于量子力学重要的各种问题，包括纳米级的电子系统和设备，被激光捕获的冷原子，以及一些原子和小分子。该技术精度高，与现有方法相比具有优势，但迄今尚未得到充分发展。它对量子力学原理的教学也有很大的教学价值。学生和初级科学家将接受有关应用先进计算方法解决纳米技术问题的培训。

This award supports research and education activities that will make path integral Monte Carlo codes for simulation of atomic and molecular systems, and materials at the quantum mechanical level accessible to students and non-experts. This will stimulate new researchers to contribute fresh ideas and help build a larger base of users. The PI will pursue a strategy based on three principles: (i) On-going development of open-source software following software engineering practices must emphasize features that have a timely impact on science, encourage intuitive understanding, and assist non-expert users. (ii) Education and outreach in the form of tutorials, documentation, and workshops must dramatically lower the barrier for the use of path integral Monte Carlo by non-specialists. (iii) Development and execution of a set of high-impact projects -- in warm, dense matter, cold atoms, nano-electronics, and quantum chemistry -- by a network of collaborators which will demonstrate the research capabilities of the open-source path integral Monte Carlo code.The code under development already embodies many software design principles, including object oriented design, XML input, HDF5 output, GNU GPL open-source distribution, and code management in subversion. Under this project the PI will: (i) complete documentation, including tutorials with explanations of the scientific concepts; (ii) develop a set of benchmarks and unit tests, to document standard applications and verify proper execution of the code; (iii) coordinate a set of high-impact projects across a network of collaborators, (iv) develop a timeline and milestones for formal releases, with executables for UNIX, Macintosh, and Windows, including the pyQt4 graphical user interface; and (v) integrate these improvements into existing nanoHUB port and other software infrastructures. New computer code will be distributed under the General Public License, and analysis tools will use open-source python libraries.This award supports research and education activities to develop well engineered computer codes for the high accuracy simulation of electrons in materials and tiny structures made of a small number of atoms, and systems of atoms at the level of quantum mechanics. Developed computer codes will be made available to the broader research community through existing software centers, such as nanoHUB in a well documented form. This will enable students and non-experts to access and use the codes to perform simulations using path-integral techniques and to generate fresh ideas to advance the computational method. Path-integral methods have been applied so far to various problems where quantum mechanics is important, including electronic systems and devices on the nanoscale, cold atoms trapped by lasers, and some atoms and small molecules. The technique has high accuracy and has advantages over existing methods, but it has so far not been adequately developed. It also has great pedagogical value for teaching the principles of quantum mechanics.Students and junior scientists will be trained in the application of advanced computational methods to problems in nanotechnology.