Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives

Abstract

Research Article| January 01, 2010 Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives Matteo Cococcioni Matteo Cococcioni Department of Chemical Engineering and Materials Science University of Minnesota Minneapolis, Minnesota 55455, U.S.A., matteo@umn.edu Search for other works by this author on: GSW Google Scholar Reviews in Mineralogy and Geochemistry (2010) 71 (1): 147–167. https://doi.org/10.2138/rmg.2010.71.8 Article history first online: 09 Mar 2017 Cite View This Citation Add to Citation Manager Share Icon Share Facebook Twitter LinkedIn MailTo Tools Icon Tools Get Permissions Search Site Citation Matteo Cococcioni; Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives. Reviews in Mineralogy and Geochemistry 2010;; 71 (1): 147–167. doi: https://doi.org/10.2138/rmg.2010.71.8 Download citation file: Ris (Zotero) Refmanager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentBy SocietyReviews in Mineralogy and Geochemistry Search Advanced Search Abstract The LDA+U has become the method of choice to perform predictive and affordable calculations of the properties of minerals in the Earth’s interior. In fact, the ubiquitous presence of transition metals (especially Fe) in several compounds of the mantle and of the core of our planet imposes an accurate description of the effects of electronic correlation. At the same time the investigation of the thermodynamic and mechanical properties of these materials at various and extreme conditions of temperature and pressure requires a method to evaluate energies and energy derivatives with a low computational cost. LDA+U is one of the few approach (if not the only one) to satisfy both these requirements. In this paper I will review the general formulation of this approach, will present some successful paradigmatic applications, and finally will discuss possible developments to improve its accuracy. You do not have access to this content, please speak to your institutional administrator if you feel you should have access.