Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
基本信息
- 批准号:RGPIN-2017-05566
- 负责人:
- 金额:$ 3.93万
- 依托单位:
- 依托单位国家:加拿大
- 项目类别:Discovery Grants Program - Individual
- 财政年份:2022
- 资助国家:加拿大
- 起止时间:2022-01-01 至 2023-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Many of the critical issues facing our society involve chemistry. Alternative fuels, green energy, prescription drugs and their effects, high temperature superconductors, and recyclable materials are all active areas of chemical research. The physical laws which govern all of chemistry have been known for nearly a century but lead to mathematical equations that can only be solved approximately. Most approximate methods face a trade-off between accuracy and cost, and obtaining the correct result often requires extremely accurate calculations. Obtaining such high accuracy is excruciatingly time-consuming. We are developing a set of new approaches that will achieve sufficiently high accuracy with much less computational cost than existing methods. My unique approach is based upon utilizing the solutions of exactly solvable models that produce the qualitative picture, then systematically building upon them to obtain the correct quantitative result. This approach combines the advantages of several well-understood approaches, while avoiding their respective pitfalls. My goal is to provide chemists a computational tool that they can use to reduce the inevitable trial-and-error of experiments. By increasing the effectiveness and efficiency of chemists everywhere, our research will lead to new innovations that benefit society.
我们社会面临的许多关键问题都与化学有关。替代燃料、绿色能源、处方药及其影响、高温超导体和可回收材料都是化学研究的活跃领域。支配所有化学的物理定律已经知道了近一个世纪,但它导致了只能近似求解的数学方程。大多数近似方法面临着精度和成本之间的权衡,而获得正确的结果往往需要极其准确的计算。获得如此高的精度是非常耗时的。我们正在开发一套新的方法,这些方法将以比现有方法少得多的计算成本实现足够高的精度。我的独特方法是利用产生定性图像的精确可解模型的解,然后在它们的基础上系统地建立,以获得正确的定量结果。这种方法结合了几种广为人知的方法的优点,同时避免了各自的缺陷。我的目标是为化学家提供一种计算工具,他们可以使用它来减少不可避免的反复试验。通过提高各地化学家的效力和效率,我们的研究将带来造福社会的新创新。
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)
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Johnson, Paul其他文献
Deletion of cystathionine-γ-lyase in bone marrow-derived cells promotes colitis-associated carcinogenesis.
- DOI:
10.1016/j.redox.2022.102417 - 发表时间:
2022-09 - 期刊:
- 影响因子:11.4
- 作者:
Thanki, Ketan K.;Johnson, Paul;Higgins, Edward J.;Maskey, Manjit;Phillips, Ches'Nique;Dash, Swetaleena;Almenas, Francisco Arroyo;Govar, Armita Abdollahi;Tian, Bing;Villeger, Romain;Beswick, Ellen;Wang, Rui;Szabo, Csaba;Chao, Celia;Pinchuk, Irina, V;Hellmich, Mark R.;Modis, Katalin - 通讯作者:
Modis, Katalin
Nonlinear dynamics induced in a structure by seismic and environmental loading
- DOI:
10.1121/1.4958990 - 发表时间:
2016-07-01 - 期刊:
- 影响因子:2.4
- 作者:
Gueguen, Philippe;Johnson, Paul;Roux, Philippe - 通讯作者:
Roux, Philippe
Measuring perceptions of safety climate in primary care: a cross-sectional study
- DOI:
10.1111/j.1365-2753.2010.01537.x - 发表时间:
2012-02-01 - 期刊:
- 影响因子:2.4
- 作者:
de Wet, Carl;Johnson, Paul;Bowie, Paul - 通讯作者:
Bowie, Paul
The incidence of complications following primary inguinal herniotomy in babies weighing 5 kg or less
- DOI:
10.1007/s00383-006-1695-7 - 发表时间:
2006-06-01 - 期刊:
- 影响因子:1.8
- 作者:
Nagraj, Shobhana;Sinha, Sidhartha;Johnson, Paul - 通讯作者:
Johnson, Paul
Evaluation of Face Shields, Goggles, and Safety Glasses as a Virus Transmission Control Measure to Protect the Wearer Against Cough Droplets
- DOI:
10.1093/annweh/wxac047 - 发表时间:
2022-07-20 - 期刊:
- 影响因子:2.6
- 作者:
Hall, Samantha;Johnson, Paul;Crook, Brian - 通讯作者:
Crook, Brian
Johnson, Paul的其他文献
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{{ truncateString('Johnson, Paul', 18)}}的其他基金
Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
- 批准号:
RGPIN-2017-05566 - 财政年份:2021
- 资助金额:
$ 3.93万 - 项目类别:
Discovery Grants Program - Individual
Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
- 批准号:
RGPIN-2017-05566 - 财政年份:2020
- 资助金额:
$ 3.93万 - 项目类别:
Discovery Grants Program - Individual
Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
- 批准号:
RGPIN-2017-05566 - 财政年份:2019
- 资助金额:
$ 3.93万 - 项目类别:
Discovery Grants Program - Individual
Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
- 批准号:
RGPIN-2017-05566 - 财政年份:2018
- 资助金额:
$ 3.93万 - 项目类别:
Discovery Grants Program - Individual
Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
- 批准号:
RGPIN-2017-05566 - 财政年份:2017
- 资助金额:
$ 3.93万 - 项目类别:
Discovery Grants Program - Individual
Modelling in the best of all possible worlds: Exploiting the advantages of Density Functional Theory and correlated wavefunctions in an efficient 1-electron Reduced Density Matrix approach based on th
在所有可能的世界中进行最好的建模:在基于密度泛函理论和相关波函数的高效单电子降低密度矩阵方法中利用密度泛函理论和相关波函数的优势
- 批准号:
405677-2011 - 财政年份:2013
- 资助金额:
$ 3.93万 - 项目类别:
Vanier Canada Graduate Scholarships - Doctoral
Modelling in the best of all possible worlds: Exploiting the advantages of Density Functional Theory and correlated wavefunctions in an efficient 1-electron Reduced Density Matrix approach based on th
在所有可能的世界中进行最好的建模:在基于密度泛函理论和相关波函数的高效单电子降低密度矩阵方法中利用密度泛函理论和相关波函数的优势
- 批准号:
405677-2011 - 财政年份:2012
- 资助金额:
$ 3.93万 - 项目类别:
Vanier Canada Graduate Scholarships - Doctoral
Modelling in the best of all possible worlds: Exploiting the advantages of Density Functional Theory and correlated wavefunctions in an efficient 1-electron Reduced Density Matrix approach based on th
在所有可能的世界中进行最好的建模:在基于密度泛函理论和相关波函数的高效单电子降低密度矩阵方法中利用密度泛函理论和相关波函数的优势
- 批准号:
405677-2011 - 财政年份:2011
- 资助金额:
$ 3.93万 - 项目类别:
Vanier Canada Graduate Scholarships - Doctoral
Generalization Kohn-Sham density matrix functional theory to accurately predict chemical phenomena
推广 Kohn-Sham 密度矩阵泛函理论以准确预测化学现象
- 批准号:
394267-2010 - 财政年份:2010
- 资助金额:
$ 3.93万 - 项目类别:
Alexander Graham Bell Canada Graduate Scholarships - Master's
Implementing the Richardson-Gaudin Ansatz in a reduced density matrix approach to approximating the Schrodinger equation
以简化密度矩阵方法实现 Richardson-Gaudin Ansatz 来逼近薛定谔方程
- 批准号:
401349-2010 - 财政年份:2010
- 资助金额:
$ 3.93万 - 项目类别:
Canadian Graduate Scholarships Foreign Study Supplements
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Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
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RGPIN-2017-05566 - 财政年份:2021
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Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
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$ 3.93万 - 项目类别:
Discovery Grants Program - Individual
Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
量子化学中强电子关联和弱电子关联的通用模型波函数形式
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