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，弥合现有描述强相关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相关材料的物理特性。这些强相关材料显示出大量有趣的特性，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。这种强相关材料的有趣特性包括非传统的超导性，复杂的电荷自旋和轨道有序，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，最近发展的一种新理论，称为动态平均场理论（DMFT），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研究强相关材料的特性。具体应用包括：正确预测强关联材料的电子结构、振动性质和弹性性质。所开发的软件工具将免费提供和开放源码，并将提供一份用户手册供培训之用。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一个灵活的基于Python的界面，该界面不依赖于广泛的用户体验或特定参数来执行强相关材料的计算，并开发新的软件来计算电子，振动，和弹性性质的强相关材料，通过使用动力学平均场理论（DMFT）方法从密度泛函理论（DFT）计算开始。开发的软件工具将足够强大，允许不同领域的科学家使用最先进的计算方法计算各种强相关材料的各种电子特性。此外，这些软件包将允许正确的电子结构计算在一个最小的参数集，通过提供给最终用户使用三种不同的方法来描述强相关材料的基本物理的可能性。所有开发的计算机软件都将被设计为使非专业材料科学家和工程师能够研究强相关材料的新特性。该项目的科学目标还涉及几种复杂的氧氮化物和Heusler合金的电子相关性的演变，特别是几个物理观测值与外部场（如压力和应变）的依赖关系。目标物理性质包括电子、振动和弹性。技术目标包括开发一个开源软件，解决强相关材料计算性能研究中提出的科学问题，该项目得到了计算机信息科学与工程局高级网络基础设施办公室和数学与物理科学局材料研究处的支持。

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.