| 书目名称 | Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems | | 编辑 | David D. O‘Regan | | 视频video | | | 概述 | Reports an important advance in describing strongly correlated electronic systems.Can serve as a standard reference for the electronic structure community.Nominated as an outstanding contribution by t | | 丛书名称 | Springer Theses | | 图书封面 |  | | 描述 | .Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. .However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in ‘beyond DFT‘ methods. The widely used DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces. .The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces. .The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced. .The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. .The use of nonorthogonal functions in the contex | | 出版日期 | Book 2012 | | 关键词 | Idempotency preserving; Large strongly correlated systems; Linear-scaling DFT+U; Nonorthogonal projecto | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-642-23238-1 | | isbn_softcover | 978-3-642-26973-8 | | isbn_ebook | 978-3-642-23238-1Series ISSN 2190-5053 Series E-ISSN 2190-5061 | | issn_series | 2190-5053 | | copyright | Springer-Verlag Berlin Heidelberg 2012 |
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发表于 2025-3-21 18:42:19
