Density-Functional Perturbation Theory for Quasi-Harmonic Calculations

Abstract

Research Article| January 01, 2010 Density-Functional Perturbation Theory for Quasi-Harmonic Calculations Stefano Baroni; Stefano Baroni SISSA -- Scuola Internazionale Superiore di Studi Avanzati via Beirut 2-4, 34151 Trieste Grignano, Italy CNR-INFM Democritos National Simulation Center 34100 Trieste, Italy, baroni@sissa.it Search for other works by this author on: GSW Google Scholar Paolo Giannozzi; Paolo Giannozzi CNR-INFM Democritos National Simulation Center 34100 Trieste, Italy Dipartimento di Fisica, Università degli Studi di Udine via delle Scienze 208, 33100 Udine, Italy, paolo.giannozzi@uniud.it Search for other works by this author on: GSW Google Scholar Eyvaz Isaev Eyvaz Isaev Department of Physics, Chemistry and Biology (IFM), Linköping University 581 83 Linköpng, Sweden Theoretical Physics Department, Moscow State Institute of Steel and Alloys 4 Leninskii prospect, Moscow 119049, Russia, isaev@ifm.liu.se, eyvaz_isaev@yahoo.com Search for other works by this author on: GSW Google Scholar Reviews in Mineralogy and Geochemistry (2010) 71 (1): 39–57. https://doi.org/10.2138/rmg.2010.71.3 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 Stefano Baroni, Paolo Giannozzi, Eyvaz Isaev; Density-Functional Perturbation Theory for Quasi-Harmonic Calculations. Reviews in Mineralogy and Geochemistry 2010;; 71 (1): 39–57. doi: https://doi.org/10.2138/rmg.2010.71.3 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 Computer simulations allow for the investigation of many materials properties and processes that are not easily accessible in the laboratory. This is particularly true in the Earth sciences, where the relevant pressures and temperatures may be so extreme that no experimental techniques can operate at those conditions. Computer modeling is often the only source of information on the properties of materials that, combined with indirect evidence (such as seismic data), allows one to discriminate among competing planetary models. Many computer simulations are performed using effective interatomic potentials tailored to reproduce some experimentally observed properties of the materials being investigated. The... You do not have access to this content, please speak to your institutional administrator if you feel you should have access.