The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

Research Article| January 01, 2010 The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry Yan Zhao; Yan Zhao Commercial Print Engine Lab, HP Labs, Hewlett-Packard Co., 1501 PageMill Road Palo Alto, California 94304, U.S.A., yan.zhao3@hp.com Search for other works by this author on: GSW Google Scholar Donald G. Truhlar Donald G. Truhlar Department of Chemistry and Supercomputing Institute University of Minnesota Minneapolis, Minnesota 55455, U.S.A., truhlar@umn.edu Search for other works by this author on: GSW Google Scholar Author and Article Information Yan Zhao Commercial Print Engine Lab, HP Labs, Hewlett-Packard Co., 1501 PageMill Road Palo Alto, California 94304, U.S.A., yan.zhao3@hp.com Donald G. Truhlar Department of Chemistry and Supercomputing Institute University of Minnesota Minneapolis, Minnesota 55455, U.S.A., truhlar@umn.edu Publisher: Mineralogical Society of America First Online: 09 Mar 2017 © The Mineralogical Society Of America Reviews in Mineralogy and Geochemistry (2010) 71 (1): 19–37. https://doi.org/10.2138/rmg.2010.71.2 Article history First Online: 09 Mar 2017 Cite View This Citation Add to Citation Manager Share Icon Share Facebook Twitter LinkedIn Email Permissions Search Site Citation Yan Zhao, Donald G. Truhlar; The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry. Reviews in Mineralogy and Geochemistry 2010;; 71 (1): 19–37. doi: https://doi.org/10.2138/rmg.2010.71.2 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 Quantum mechanical electronic structure calculations are playing an increasingly useful role in many areas of mineralogy and geochemistry. This review introduces the density functional method for such calculations, gives an overview of the density functionals developed at the University of Minnesota, and summarizes selected applications using these density functionals that are relevant to mineralogy and geochemistry. A key reason for the importance of computational methods in mineralogy is the ability to explore problems that cannot easily be studied in the laboratory. For example, it is very difficult to carry out laboratory studies under the real conditions of the Earth's mantle... You do not have access to this content, please speak to your institutional administrator if you feel you should have access.