Elements: Embedding Framework for Quantum Many-Body Simulations

在量子场论框架内描述量子系统，如分子和固体，使用所谓的格林函数的语言。这些物体封装了有关量子系统的电子关联、温度、激发和其他可观测特性的信息。绿色软件项目是国家科学基金会关于持续科学软件的网络基础设施计划的一部分，它提供了开源软件，用于在格林函数的语言中模拟分子和固体量子系统。这包括存储和操作格林函数对象、求解各种类型的量子系统以及分析其物理内容的设施。这个开源软件通过促进对量子材料的描述、理解和发现，从而促进了科学的进步。GREEN的目标是建立一个全面的包，利用现有的格林分子和周期系统的函数代码。这一倡议将促进一套通用和可靠的工具，迎合从事现实系统和模型系统的计算格林函数形式主义的研究人员。GREEN由多个模块组成，可以单独使用，也可以与其他程序包结合使用，从而能够开发新的代码并进行后密度泛函理论计算。这些工具将有效地解决弱相关和强相关的问题，适应量子化学、凝聚态物质和材料科学的广泛科学研究。此外，GREEN的灵活性允许探索和推进新的科学和算法概念，使研究人员能够从事尖端应用。GREEN计划解决的一些计算挑战包括探索强关联的氧化物钙钛矿，研究固体的磁相和分子磁体的性质，以及模拟小分子的量子动力学问题。这项由NSF高级网络基础设施办公室颁发的奖项由材料研究部联合支持。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

The description of quantum systems, such as molecules and solids, within a quantum field theory framework employs the language of so-called Green's functions. These objects encapsulate information on electron correlation, temperature, excitations, and other observable properties of quantum systems. The GREEN software project, funded as part of the National Science Foundation program on cyberinfrastructure for sustained scientific software, provides open source software for the simulation of molecular and solid quantum systems within the language of Green's functions. This includes facilities to store and manipulate Green's function objects, to solve quantum systems of various types, and to analyze their physical content. This open source software thereby promotes the progress of science by facilitating the description, understanding, and discovery of quantum materials.GREEN aims to establish a comprehensive package that capitalizes on existing Green's function codes for molecules and periodic systems. This initiative will foster a versatile and dependable set of tools, catering to researchers engaged in computational Green's function formalism for both realistic and model systems. Comprising multiple modules, GREEN can be employed either individually or in combination with other packages, enabling the development of new codes and conducting post-density functional theory calculations. These tools will effectively address weakly and strongly correlated problems, accommodating a broad spectrum of scientific investigations in quantum chemistry, condensed matter, and materials science. Moreover, GREEN's flexibility allows for the exploration and advancement of novel scientific and algorithmic concepts, empowering researchers to undertake cutting-edge applications. Some of the computational challenges GREEN is desigend to address include exploring strongly correlated oxide perovskites, studying the magnetic phases of solids and the properties of molecular magnets, as well as simulating problems in quantum dynamics for small molecules.This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Materials Research.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.