Elements: Embedding Framework for Quantum Many-Body Simulations

在量子场论的框架内描述量子系统，如分子和固体，使用了所谓的绿色函数的语言。这些物体包含了关于电子相关性、温度、激发和量子系统的其他可观察性质的信息。GREEN软件项目作为国家科学基金会持续科学软件网络基础设施计划的一部分提供资金，为绿色功能语言内的分子和固体量子系统模拟提供开源软件。这包括存储和操纵绿色的功能对象，解决各种类型的量子系统，并分析其物理内容的设施。GREEN的目标是利用现有的绿色的分子和周期系统的功能代码，建立一个全面的软件包。这一举措将促进一个通用的和可靠的工具集，迎合研究人员从事计算绿色的功能形式主义的现实和模型系统。绿色由多个模块组成，可以单独使用或与其他软件包结合使用，从而能够开发新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，绿色的灵活性允许探索和推进新的科学和算法概念，使研究人员能够进行尖端应用。绿色旨在解决的一些计算挑战包括探索强相关的氧化物钙钛矿，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。该奖项由NSF高级网络基础设施办公室颁发，并得到材料研究部的共同支持。该奖项反映了NSF的法定使命，被认为是值得的。通过使用基金会的知识价值和更广泛的影响审查标准进行评估来提供支持。

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.