| 書(shū)目名稱(chēng) | Density Functional Theory | | 副標(biāo)題 | Modeling, Mathematic | | 編輯 | Eric Cancès,Gero Friesecke | | 視頻video | http://file.papertrans.cn/266/265627/265627.mp4 | | 概述 | First and only comprehensive review of density functional review written for mathematicians, physicists, and chemists.Accessible, yet state-of-art text on Density Functional Theory for graduate studen | | 叢書(shū)名稱(chēng) | Mathematics and Molecular Modeling | | 圖書(shū)封面 |  | | 描述 | Density functional theory (DFT) provides the most widely used models for simulating molecules and materials based on the fundamental laws of quantum mechanics. It plays a central role in a huge spectrum of applications in chemistry, physics, and materials science.Quantum mechanics describes a system of N interacting particles in the physical 3-dimensional space by a partial differential equation in 3N spatial variables. The standard numerical methods thus incur an exponential increase of computational effort with N, a phenomenon known as the curse of dimensionality; in practice these methods already fail beyond N=2..?.DFT overcomes this problem by.1) reformulating the N-body problem involving functions of 3N variables in terms of the density, a function of 3 variables,?.2) approximating it by a pioneering hybrid approach which keeps important ab initio contributions and re-models the remainder in a data-driven way..This book intends to be an accessible, yet state-of-art text on DFT for graduate students and researchers in applied and computational mathematics, physics, chemistry, and materials science. It introduces and reviews the main models of DFT, covering their derivation and | | 出版日期 | Book 2023 | | 關(guān)鍵詞 | Density Functional Theory; Computational Quantum Mechanics; Thermodynamics; Finite Element Methods; Wawe | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-031-22340-2 | | isbn_softcover | 978-3-031-22342-6 | | isbn_ebook | 978-3-031-22340-2Series ISSN 3005-0286 Series E-ISSN 3005-0294 | | issn_series | 3005-0286 | | copyright | The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerl |
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