Electronic Structure, Properties, and Phase Stability of Inorganic Crystals: A Pseudopotential Plane-Wave Study

International Journal of Quantum ChemistryVolume 77, Issue 5 p. 895-910 Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study V. Milman, Corresponding Author V. Milman MSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, United KingdomMSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, United KingdomSearch for more papers by this authorB. Winkler, B. Winkler Institut für Geowissenschaften, Mineralogie/Kristallographie, Olshausenstr 40, D 24098 Kiel, GermanySearch for more papers by this authorJ. A. White, J. A. White MSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, United KingdomSearch for more papers by this authorC. J. Pickard, C. J. Pickard TCM Group, Cavendish Laboratory, Cambridge University, Cambridge CB3 0HE, United KingdomSearch for more papers by this authorM. C. Payne, M. C. Payne TCM Group, Cavendish Laboratory, Cambridge University, Cambridge CB3 0HE, United KingdomSearch for more papers by this authorE. V. Akhmatskaya, E. V. Akhmatskaya Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge UB11 1AB, United KingdomSearch for more papers by this authorR. H. Nobes, R. H. Nobes Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge UB11 1AB, United KingdomSearch for more papers by this author V. Milman, Corresponding Author V. Milman MSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, United KingdomMSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, United KingdomSearch for more papers by this authorB. Winkler, B. Winkler Institut für Geowissenschaften, Mineralogie/Kristallographie, Olshausenstr 40, D 24098 Kiel, GermanySearch for more papers by this authorJ. A. White, J. A. White MSI, The Quorum, Barnwell Road, Cambridge CB5 8RE, United KingdomSearch for more papers by this authorC. J. Pickard, C. J. Pickard TCM Group, Cavendish Laboratory, Cambridge University, Cambridge CB3 0HE, United KingdomSearch for more papers by this authorM. C. Payne, M. C. Payne TCM Group, Cavendish Laboratory, Cambridge University, Cambridge CB3 0HE, United KingdomSearch for more papers by this authorE. V. Akhmatskaya, E. V. Akhmatskaya Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge UB11 1AB, United KingdomSearch for more papers by this authorR. H. Nobes, R. H. Nobes Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge UB11 1AB, United KingdomSearch for more papers by this author First published: 15 March 2000 https://doi.org/10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-CCitations: 1,375Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Abstract Recent developments in density functional theory (DFT) methods applicable to studies of large periodic systems are outlined. During the past three decades, DFT has become an essential part of computational materials science, addressing problems in materials design and processing. The theory allows us to interpret experimental data and to generate property data (such as binding energies of molecules on surfaces) for known materials, and also serves as an aid in the search for and design of novel materials and processes. A number of algorithmic implementations are currently being used, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers. The first part of this article provides an overview of plane-wave pseudopotential DFT methods. Their capabilities are subsequently illustrated by examples including the prediction of crystal structures, the study of the compressibility of minerals, and applications to pressure-induced phase transitions. Future theoretical and computational developments are expected to lead to improved accuracy and to treatment of larger systems with a higher computational efficiency. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 895–910, 2000 Citing Literature Volume77, Issue5Special Issue: Electronic Structure of Materials (Part I of II)2000Pages 895-910 RelatedInformation