SI2-SSE: Collaborative Research: Software Framework for Strongly Correlated Materials: from DFT to DMFT

该项目的主要目标是开发先进的计算(从头算)工具，以弥合现有描述强关联电子材料行为的复杂理论与其他不同领域的科学家之间的差距，这些科学家希望使用现代最先进的计算方法来研究强关联材料的物理性质。这些强关联材料表现出一系列有趣的性质，可以影响不同的领域，如光催化、磁光、磁输运、高温超导和磁电。这种强关联材料的耐人寻味的特性包括非传统的超导电性、复杂的电荷自旋和轨道有序性、金属到绝缘体的转变以及在现代技术中具有广阔应用前景的优异热电性。强电子-电子相互作用的存在限制了现有密度泛函理论(DFT)对强关联材料电子结构的理解。然而，一种名为动态平均场理论(DMFT)的新理论的最新发展使研究人员能够正确地描述强关联材料的电子结构。在这个项目中，PI将开发先进的基于Python的计算研究工具，使来自不同领域的研究人员能够使用DMFT来研究强关联材料的性质。具体的应用包括--对强关联材料的电子结构、振动性质和弹性性质的正确预测。开发的软件工具将免费提供并开放源代码，用户手册将用于培训目的。该项目的主要目标是为各种电子结构代码的最终用户提供灵活的基于Python的界面，该界面不依赖于广泛的用户经验或特定参数来执行强关联材料的计算，并开发新的软件，通过使用从密度泛函理论(DFT)计算开始的动态平均场理论(DMFT)方法来计算强关联材料的电子、振动和弹性性质。开发的软件工具将足够强大，使不同领域的科学家能够用最先进的计算方法计算各种强关联材料的各种电子性质。此外，这些软件包将允许在最小的参数集内进行正确的电子结构计算，为最终用户提供使用三种不同方法描述强关联材料的基本物理的可能性。所有开发的计算机软件都将设计为使非专业材料科学家和工程师能够研究强关联材料的新性质。该项目的科学目标还涉及几个复杂的氧氮化物和Heusler合金的电子关联的演变，特别是几个物理观测值相对于外场(如压力和应变)的依赖性。目标物理属性包括电子、振动和弹性。该项目的技术目标是开发一种开源软件，解决强关联材料性质计算研究中提出的科学问题。该项目由计算机与信息科学和工程局的高级网络基础设施办公室和数学和物理科学局的材料研究司提供支持。

The main objective of this project is to develop advanced computational (ab-initio) tools that bridge the gap between the existing complex theories that describe the behavior of strongly-correlated electron materials, and the scientists working in other diverse fields who want to investigate the physical properties of the strongly correlated materials using modern state-of-the-art computational methodologies. These strongly-correlated materials show a large set of interesting properties that can impact different fields as in opto-catalysis, magneto-optics, magneto-transport, high temperature superconductivity and magneto-electricity. The intriguing properties of such strongly-correlated materials includes unconventional superconductivity, complex charge spin and orbital ordering, metal-to-insulator transitions, and excellent thermoelectricity that have promising applications in modern technology. The existence of strong electron-electron interactions limits the use of existing Density Functional Theory (DFT) to understand the electronic structure of the strongly-correlated materials. However, recent developments of a new theory, named Dynamical Mean Field Theory (DMFT), has enabled researchers to correctly describe the electronic structure of the strongly correlated materials. In this project, the PIs will develop advanced Python-based computational research tools that will enable the researchers from diverse fields to investigate the properties of the strongly-correlated materials using DMFT. The specific applications include -- correct prediction of the electronic structure, vibrational properties and elastic properties of the strongly-correlated materials. The developed software tools will be freely available and open source and a user-manual will be made available for training purposes. The main goal of this project is to provide end users of various electronic structure codes with a flexible Python-based interface that does not rely on the extensive user experience or specific parameters to perform calculations for strongly-correlated materials and to develop new software to calculate electronic, vibrational, and elastic properties of strongly-correlated materials by using Dynamical Mean Field Theory (DMFT) methods starting from a Density Functional Theory (DFT) calculation. The developed software tools will be powerful enough to allow scientists in different fields to calculate the diverse electronic properties of a wide range of strongly-correlated materials with the state-of-the-art computational methodologies. Furthermore, these software packages will allow the correct electronic structure calculations in a minimal set of parameters, by offering to the end user the possibility of using three different methodologies to describe basic physics of strongly-correlated materials. All the developed computer software will be designed to enable the non-expert materials scientists and engineers to investigate the novel properties of the strongly-correlated materials. The scientific aim of this project also concerns the evolution of electronic correlations for several complex oxinitrides and Heusler alloys, in particular the dependence of several physical observables with respect to external fields such as pressure and strain. Targeted physical properties include electronic, vibrational, and elastic. The technical goal consists of the development of an open-source software that will address the scientific issues raised by the research on calculating properties of the strongly-correlated materials.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science and Engineering and the Division of Materials Research in the Directorate of Mathematical and Physical Sciences.