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Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 pdf 下載 txt下載 epub 下載 mobi 下載 2024

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems
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O'Regan, David Daniel 作者
譯者
出版日期
231 頁數
$ 145.77 價格
叢書系列
9783642232374 圖書編碼

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 圖書標籤: 第一性  模擬  強關聯  博士論文   

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發表於2024-06-30

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 epub 下載 mobi 下載 pdf 下載 txt 下載 2024

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 epub 下載 pdf 下載 mobi 下載 txt 下載 2024

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 pdf 下載 txt下載 epub 下載 mobi 下載 2024


Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 用戶評價

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Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 著者簡介

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 著者簡介

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 pdf 下載 txt下載 epub 下載 mobi 在線電子書下載

Optimised Projections for the AB Initio Simulation of Large and Strongly Correlated Systems 在線電子書 圖書描述

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 very popular 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 context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for both newcomers and seasoned workers alike.

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