First Principles Prediction of Electronic Material Properties with Unprecedented Accuracy
以前所未有的准确度对电子材料特性进行第一性原理预测
基本信息
- 批准号:2281178
- 负责人:
- 金额:--
- 依托单位:
- 依托单位国家:英国
- 项目类别:Studentship
- 财政年份:2019
- 资助国家:英国
- 起止时间:2019 至 无数据
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Background and AimsThe presence and size of a band gap are two of the most important parameters when considering the electronic properties of any material. This is especially true in the semiconductor industry, where knowledge of the size and offset of band gaps in materials is essential in the design of new electronic devices, whether these are simple LEDs or modern transistors.There is currently a large drive to use what is termed 'high throughput computational materials design' (HTCMD) (Curtarolo et al., 2013). Using this method of design, we computationally simulate large sets of candidate materials to screen for certain desirable properties. As experimental physics becomes more complex and expensive, use of HTCMD gives the opportunity to analyse millions of possible structures to produce a short-list of candidate structures to analyse experimentally.The quantum mechanical level of the HTCMD hierarchy uses a set of highly sophisticated methods for the accurate and computationally efficient determination of material properties. It is this level of the HTCMD hierarchy that is the concern of this project.Density functional theory (DFT) (Kohn & Sham, 1965) has been the standard for ab-initioelectronic-structure calculations for over three decades, and in that time has achieved rigorous theory to theory comparisons for ground state properties of systems (e.g. lattice constants, bond angles etc) (Lejaeghere et al., 2016). It has been a constant failing of DFT in the Kohn-Sham scheme, however, that the same level of rigour has not yet been achieved for excited state calculations, of which determining band-gaps and band-alignments are some of the most important.The goal of this project then, is to develop so called post Kohn-Sham methods to be used in the quantum mechanical level of the HTCMD hierarchy that will achieve the same level of rigour and reliability in excited state calculations as is currently seen in ground state calculations.Research ProposalResearch will begin with a one-dimensional implementation of DFT in the Kohn-Sham scheme, using the Hedin's GW approximation (Hedin, 1965). It is believed that all the essential physics and numerical convergence can be studied in some depth initially using only a one-dimensional model.The Coulomb potential in this model will be mimicked using pseudopotentials and all electron capability will be included.After analysing the accuracy and convergence of various approximations used in post Kohn-Sham schemes in one dimension, the model will be incorporated into a pre-existing three dimensional code and make use of parallel computational resources so as to utilise high performance computing facilities. This three-dimensional code will finally be used to construct a gold standard set of fully converged benchmark calculations, against which competing DFT implementations can compare themselves.Time permitting, the inclusion of effects arising from special relativity may also be investigated.
背景和目的带隙的存在和大小是考虑任何材料的电子性质时最重要的两个参数。这在半导体行业尤其如此,在设计新的电子器件时,对材料带隙的大小和偏移量的了解是必不可少的,无论这些器件是简单的LED还是现代晶体管。目前有一股巨大的驱动力来使用所谓的高通量计算材料设计(HTCMD)(Curtarolo等人,2013)。使用这种设计方法,我们通过计算模拟大量的候选材料来筛选某些所需的特性。随着实验物理变得越来越复杂和昂贵,HTCMD的使用为分析数百万种可能的结构提供了机会,以产生用于实验分析的候选结构的短名单。HTCMD体系的量子力学水平使用一套高度复杂的方法来准确和计算高效地确定材料性质。密度泛函理论(DFT)(Kohn&Sham,1965)三十多年来一直是从头算电子结构计算的标准,在此期间,对体系的基态性质(如晶格常数、键角等)进行了严格的理论与理论比较(Lejaeghere等人,2016)。然而,在Kohn-Sham方案中,DFT一直没有达到相同水平的精确计算,其中确定带隙和带对齐是最重要的。因此,该项目的目标是发展所谓的后Kohn-Sham方法,用于HTCMD体系的量子力学水平,其将在激发态计算中获得与当前在基态计算中看到的相同水平的严谨性和可靠性。1965年)。人们相信,只需一维模型就可以深入研究所有的基本物理和数值收敛。该模型中的库仑势将用赝势来模拟,所有的电子能力都将被包含在内。在分析了一维后Kohn-Sham格式中使用的各种近似的精度和收敛之后,该模型将被结合到现有的三维代码中,并利用并行计算资源来利用高性能计算设施。这种三维码最终将被用来构建一套完全收敛的基准计算的黄金标准集,竞争对手的DFT实现可以与之进行比较。如果时间允许,还可能调查狭义相对论引起的影响。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
数据更新时间:{{ journalArticles.updateTime }}
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
数据更新时间:{{ journalArticles.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ monograph.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ sciAawards.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ conferencePapers.updateTime }}
{{ item.title }}
- 作者:
{{ item.author }}
数据更新时间:{{ patent.updateTime }}
其他文献
吉治仁志 他: "トランスジェニックマウスによるTIMP-1の線維化促進機序"最新医学. 55. 1781-1787 (2000)
Hitoshi Yoshiji 等:“转基因小鼠中 TIMP-1 的促纤维化机制”现代医学 55. 1781-1787 (2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
LiDAR Implementations for Autonomous Vehicle Applications
- DOI:
- 发表时间:
2021 - 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
吉治仁志 他: "イラスト医学&サイエンスシリーズ血管の分子医学"羊土社(渋谷正史編). 125 (2000)
Hitoshi Yoshiji 等人:“血管医学与科学系列分子医学图解”Yodosha(涉谷正志编辑)125(2000)。
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
Effect of manidipine hydrochloride,a calcium antagonist,on isoproterenol-induced left ventricular hypertrophy: "Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,K.,Teragaki,M.,Iwao,H.and Yoshikawa,J." Jpn Circ J. 62(1). 47-52 (1998)
钙拮抗剂盐酸马尼地平对异丙肾上腺素引起的左心室肥厚的影响:“Yoshiyama,M.,Takeuchi,K.,Kim,S.,Hanatani,A.,Omura,T.,Toda,I.,Akioka,
- DOI:
- 发表时间:
- 期刊:
- 影响因子:0
- 作者:
- 通讯作者:
的其他文献
{{
item.title }}
{{ item.translation_title }}
- DOI:
{{ item.doi }} - 发表时间:
{{ item.publish_year }} - 期刊:
- 影响因子:{{ item.factor }}
- 作者:
{{ item.authors }} - 通讯作者:
{{ item.author }}
{{ truncateString('', 18)}}的其他基金
An implantable biosensor microsystem for real-time measurement of circulating biomarkers
用于实时测量循环生物标志物的植入式生物传感器微系统
- 批准号:
2901954 - 财政年份:2028
- 资助金额:
-- - 项目类别:
Studentship
Exploiting the polysaccharide breakdown capacity of the human gut microbiome to develop environmentally sustainable dishwashing solutions
利用人类肠道微生物群的多糖分解能力来开发环境可持续的洗碗解决方案
- 批准号:
2896097 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
A Robot that Swims Through Granular Materials
可以在颗粒材料中游动的机器人
- 批准号:
2780268 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Likelihood and impact of severe space weather events on the resilience of nuclear power and safeguards monitoring.
严重空间天气事件对核电和保障监督的恢复力的可能性和影响。
- 批准号:
2908918 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Proton, alpha and gamma irradiation assisted stress corrosion cracking: understanding the fuel-stainless steel interface
质子、α 和 γ 辐照辅助应力腐蚀开裂:了解燃料-不锈钢界面
- 批准号:
2908693 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Field Assisted Sintering of Nuclear Fuel Simulants
核燃料模拟物的现场辅助烧结
- 批准号:
2908917 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Assessment of new fatigue capable titanium alloys for aerospace applications
评估用于航空航天应用的新型抗疲劳钛合金
- 批准号:
2879438 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Developing a 3D printed skin model using a Dextran - Collagen hydrogel to analyse the cellular and epigenetic effects of interleukin-17 inhibitors in
使用右旋糖酐-胶原蛋白水凝胶开发 3D 打印皮肤模型,以分析白细胞介素 17 抑制剂的细胞和表观遗传效应
- 批准号:
2890513 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
Understanding the interplay between the gut microbiome, behavior and urbanisation in wild birds
了解野生鸟类肠道微生物组、行为和城市化之间的相互作用
- 批准号:
2876993 - 财政年份:2027
- 资助金额:
-- - 项目类别:
Studentship
相似国自然基金
基于First Principles的光催化降解PPCPs同步脱氮体系构建及其电子分配机制研究
- 批准号:51778175
- 批准年份:2017
- 资助金额:59.0 万元
- 项目类别:面上项目
相似海外基金
First-principles design of spin conversion materials by nanostructure prediction
通过纳米结构预测第一性原理设计自旋转换材料
- 批准号:
22K04862 - 财政年份:2022
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
CDS&E: First Principles Prediction of Thermal Radiative Properties of Dielectric Materials
CDS
- 批准号:
2102645 - 财政年份:2021
- 资助金额:
-- - 项目类别:
Continuing Grant
CAREER: Accurate, Reliable, and Routine First-Principles Prediction of the Structure and Stability of Molecular Crystal Polymorphs
职业:对分子晶体多晶型物的结构和稳定性进行准确、可靠、常规的第一性原理预测
- 批准号:
1945676 - 财政年份:2020
- 资助金额:
-- - 项目类别:
Standard Grant
Design and property prediction of post-graphene thin-film materials based on first-principles electronic-state calculation
基于第一性原理电子态计算的后石墨烯薄膜材料设计与性能预测
- 批准号:
20K05274 - 财政年份:2020
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
Robust Prediction of the Dynamics of Biocircuits using Integrated First-Principles and Data-Driven Models
使用集成第一原理和数据驱动模型对生物电路动力学进行稳健预测
- 批准号:
18H01464 - 财政年份:2018
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (B)
Prediction of the phonon-related physical phenomena based on the first-principles many-body perturbation theory in the QSGW method
QSGW方法中基于第一性原理多体微扰理论的声子相关物理现象预测
- 批准号:
17K05499 - 财政年份:2017
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
SI2-SSE: Automated Statistical Mechanics for the First-Principles Prediction of Finite Temperature Properties in Hybrid Organic-Inorganic Crystals
SI2-SSE:用于有机-无机杂化晶体有限温度特性第一性原理预测的自动统计力学
- 批准号:
1642433 - 财政年份:2016
- 资助金额:
-- - 项目类别:
Standard Grant
CAREER: First Principles-Enabled Prediction of Thermal Conductivity and Radiative Properties of Solids
职业:利用第一原理预测固体的热导率和辐射特性
- 批准号:
1150948 - 财政年份:2012
- 资助金额:
-- - 项目类别:
Standard Grant
Electric-field-control of magnetism at surfaces/interfaces: first principles prediction
表面/界面磁性的电场控制:第一原理预测
- 批准号:
24540344 - 财政年份:2012
- 资助金额:
-- - 项目类别:
Grant-in-Aid for Scientific Research (C)
Advancing a first-principles basis for the prediction and manipulation of turbulent wall-flow transport
推进湍流壁流输运预测和操纵的第一原理基础
- 批准号:
DP120101467 - 财政年份:2012
- 资助金额:
-- - 项目类别:
Discovery Projects