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

West Virginia University Research Corporation, Morgantown WV

Investigators

Abstract

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.