找回密碼
 To register

QQ登錄

只需一步,快速開始

掃一掃,訪問(wèn)微社區(qū)

打印 上一主題 下一主題

Titlebook: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory; Laura Ratcliff Book 2013 Springer International Publ

[復(fù)制鏈接]
查看: 19132|回復(fù): 37
樓主
發(fā)表于 2025-3-21 19:54:16 | 只看該作者 |倒序?yàn)g覽 |閱讀模式
書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
編輯Laura Ratcliff
視頻videohttp://file.papertrans.cn/703/702499/702499.mp4
概述Nominated as an outstanding Ph.D. thesis by Imperial College London.Awarded the Thomas Young Centre Imperial prize for ‘the most important and innovative contribution to research in the theory and sim
叢書名稱Springer Theses
圖書封面Titlebook: Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory;  Laura Ratcliff Book 2013 Springer International Publ
描述The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representation of the unoccupied states.? This is problematic if one wishes to combine the power of LS-DFT with that of theoretical spectroscopy, which provides a direct link between simulation and experiment.? In this work a new method is presented for optimizing localized functions to accurately represent the unoccupied states, thus allowing theoretical spectroscopy of large systems. Results are presented for optical absorption spectra calculated using the ONETEP code, but the method is equally applicable to other spectroscopies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
出版日期Book 2013
關(guān)鍵詞Absorption Spectra for Large Electronic Systems; Band Structure Calcuation; Kohn-Sham States; LS-DFT; Li
版次1
doihttps://doi.org/10.1007/978-3-319-00339-9
isbn_softcover978-3-319-03373-0
isbn_ebook978-3-319-00339-9Series ISSN 2190-5053 Series E-ISSN 2190-5061
issn_series 2190-5053
copyrightSpringer International Publishing Switzerland 2013
The information of publication is updating

書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory影響因子(影響力)




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory影響因子(影響力)學(xué)科排名




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory網(wǎng)絡(luò)公開度




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory網(wǎng)絡(luò)公開度學(xué)科排名




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory被引頻次




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory被引頻次學(xué)科排名




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory年度引用




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory年度引用學(xué)科排名




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory讀者反饋




書目名稱Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory讀者反饋學(xué)科排名




單選投票, 共有 1 人參與投票
 

0票 0.00%

Perfect with Aesthetics

 

0票 0.00%

Better Implies Difficulty

 

1票 100.00%

Good and Satisfactory

 

0票 0.00%

Adverse Performance

 

0票 0.00%

Disdainful Garbage

您所在的用戶組沒(méi)有投票權(quán)限
沙發(fā)
發(fā)表于 2025-3-21 20:32:59 | 只看該作者
板凳
發(fā)表于 2025-3-22 02:57:48 | 只看該作者
Laura Ratcliffr Konzepte -ein besonderes Bedürfnis nach erg?nzender Anleitung für komplexe Praxissituationen haben. Ebenso erfahrene Therapeut(inn)en und alle an Lebens- und Therapiethemen Interessierte, sowie aktuelle und zukünftige Psychotherapiepatient(inn)en werden dieses Buch mit Gewinn lesen. Dieses Buch is
地板
發(fā)表于 2025-3-22 05:53:40 | 只看該作者
5#
發(fā)表于 2025-3-22 09:03:47 | 只看該作者
6#
發(fā)表于 2025-3-22 13:17:53 | 只看該作者
7#
發(fā)表于 2025-3-22 19:18:46 | 只看該作者
8#
發(fā)表于 2025-3-22 22:13:24 | 只看該作者
Laura Ratcliff window to vote locally. The scan window explores all regions by changing the window size. The window operation improves the accuracy of plane detection because the plane is locally consistent and increases the search speed for finding planes. Finally, the performance of the algorithm for real range
9#
發(fā)表于 2025-3-23 04:08:23 | 只看該作者
Laura Ratcliffation, interpretation, and analysis tasks, enabling them to experience high degree of interaction and effectiveness in solving engineering problems. The modern engineering design is, and has to be based on the M&S principles, the key enabler to combine multidisciplinary workflows, which manage and s
10#
發(fā)表于 2025-3-23 08:01:44 | 只看該作者
Book 2013opies and LS formulations. Other topics covered include a study of some simple one dimensional basis sets and the presentation of two methods for band structure calculation using localized basis sets, both of which have important implications for the use of localized basis sets within LS-DFT.
 關(guān)于派博傳思  派博傳思旗下網(wǎng)站  友情鏈接
派博傳思介紹 公司地理位置 論文服務(wù)流程 影響因子官網(wǎng) 吾愛(ài)論文網(wǎng) 大講堂 北京大學(xué) Oxford Uni. Harvard Uni.
發(fā)展歷史沿革 期刊點(diǎn)評(píng) 投稿經(jīng)驗(yàn)總結(jié) SCIENCEGARD IMPACTFACTOR 派博系數(shù) 清華大學(xué) Yale Uni. Stanford Uni.
QQ|Archiver|手機(jī)版|小黑屋| 派博傳思國(guó)際 ( 京公網(wǎng)安備110108008328) GMT+8, 2025-10-7 21:00
Copyright © 2001-2015 派博傳思   京公網(wǎng)安備110108008328 版權(quán)所有 All rights reserved
快速回復(fù) 返回頂部 返回列表
乌苏市| 如皋市| 黎川县| 光山县| 五常市| 湖北省| 东丽区| 安图县| 资阳市| 邵阳县| 龙口市| 盈江县| 赤城县| 拉孜县| 阿克陶县| 苏尼特右旗| 玉屏| 长宁县| 云阳县| 乌兰县| 龙陵县| 景德镇市| 营口市| 昭觉县| 敦化市| 江口县| 阜南县| 永昌县| 信宜市| 平遥县| 广水市| 林周县| 榆林市| 平顶山市| 贵州省| 视频| 遵化市| 镇江市| 铜鼓县| 雷山县| 钦州市|