CAREER: Development of Efficient Spin Projection Models for Applications to Transition Metal Catalysis

职业：开发用于过渡金属催化的高效自旋投影模型

基本信息

批准号：
1848580
负责人：
Hrant Hratchian
金额：
$ 62.5万
依托单位：
University of California - Merced
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2019
资助国家：
美国
起止时间：
2019-06-01 至 2025-05-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1848580&HistoricalAwards=false
关键词：
CAREER Development Efficient Spin Projection

项目摘要

Hrant P. Hratchian, of the University of California Merced, is supported by an award from the Chemical Theory, Models, and Computational Methods program in the Division of Chemistry to develop new theoretical models to study transition metal compounds. Transition metals include commonly known metals such as iron, gold, copper, titanium, and platinum. The transition metal compounds used in this project are useful for increasing the speed of chemical reactions (chemical catalysts). Modeling chemical catalysis and the experiments that demonstrate their properties is challenging due to the complexity of their electronic structure. Professor Hratchian's research is focused on designing and applying new predictive models, which can be translated into useful software to address this complexity. These models inform and guide the rational design of next-generation catalysts used in energy research and pharmaceutical production. Strong collaborations with experimental groups enhance the impact and scope of this project. Professor Hratchian develops new educational programs at UC Merced to improve student success. The outreach and education goals address needs at both graduate and undergraduate levels. At the graduate level, Professor Hratchian is expanding a program introducing students to leaders in quantum chemistry using an informal journal club setting. At the undergraduate level, new computational and simulation modules enhancing learning are being developed and implemented in the curriculum. Professor Hratchian also engages in outreach with local school districts and works with K-8 educators to develop new visualization tools for immersive learning with students in the Merced City School District.This project has three main scientific objectives to assess currently available approximate spin projection models, to develop and implement new models that address electronic structures posing challenges for current models and to explore metal oxide and metal sulfide chemistry using these new models. The project builds on recent work from the Professor Hratchian's research group developing a hierarchy of affordable and predictive models for studies involving metal oxides, metal sulfides, and other systems suffering from spin contamination. This work is of critical importance in the field as spin contamination limits the expected accuracy of affordable mean-field models. Professor Hratchian also engages in educational activities aimed at students at all levels. These educational activities include the development of new computational modules to enhance learning in undergraduate courses, the expansion of a graduate level training activity, and collaboration with a local K-8 school district to build visualization models as engaging vehicles for immersive learning.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

加利福尼亚大学梅塞德分校的Hrant P. Hratchian得到了化学理论，模型和计算方法计划的奖励，以开发新的理论模型来研究过渡金属化合物。过渡金属包括众所周知的金属，例如铁，金，铜，钛和铂。该项目中使用的过渡金属化合物可用于提高化学反应速度（化学催化剂）。建模化学催化和证明其性质的实验由于其电子结构的复杂性而具有挑战性。 Hratchian教授的研究重点是设计和应用新的预测模型，可以将其转化为有用的软件来解决这种复杂性。这些模型为能源研究和药物生产中使用的下一代催化剂的合理设计提供了信息。与实验组的强大合作可以增强该项目的影响和范围。 Hratchian教授在UC Merced开发了新的教育计划，以提高学生的成功。宣传和教育目标满足研究生和本科生的需求。在研究生层面，Hratchian教授正在扩大一项计划，使用非正式的期刊俱乐部设置将学生介绍给量子化学领域的领导者。在本科级别，在课程中正在开发和实施新的计算和仿真模块。 Hratchian教授还与当地学区进行宣传，并与K-8教育工作者合作开发新的可视化工具，以与默塞德市学区的学生与学生一起开发新型的可视化工具。该项目具有三个主要的科学目标，可以评估当前可用的旋转预测模型，开发和实施新的模型，以解决当前模型和使用这些新模型的电子结构，以探索金属氧化物和金属氧化物化学的挑战。该项目建立在Hratchian教授研究小组的最新工作基础上，开发了涉及金属氧化物，金属硫化物以及其他旋转污染的系统的研究层次结构。这项工作在现场至关重要，因为自旋污染限制了负担得起的平均场模型的预期准确性。 Hratchian教授还从事针对各级学生的教育活动。 These educational activities include the development of new computational modules to enhance learning in undergraduate courses, the expansion of a graduate level training activity, and collaboration with a local K-8 school district to build visualization models as engaging vehicles for immersive learning.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

项目成果

期刊论文数量（8）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals

ÎSCF 戴森轨道和自然电离轨道的极强度

DOI：
10.1063/5.0040454
发表时间：
2021
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Harb, Hassan;Hratchian, Hrant P.
通讯作者：
Hratchian, Hrant P.

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

评估 ΔSCF 和对角二阶自能近似计算垂直核心激发能的性能

DOI：
10.1063/5.0100638
发表时间：
2022
期刊：
The Journal of Chemical Physics
影响因子：
0
作者：
Zamani, Abdulrahman Y.;Hratchian, Hrant P.
通讯作者：
Hratchian, Hrant P.

New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd 2 O –

Gd 2 O 光电子能谱中明显的新光电子 — 价电子相互作用 —

DOI：
10.1021/acs.jpca.1c07818
发表时间：
2021
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Mason, Jarrett L.;Harb, Hassan;Abou Taka, Ali;Huizenga, Caleb D.;Corzo, Hector H.;Hratchian, Hrant P.;Jarrold, Caroline Chick
通讯作者：
Jarrold, Caroline Chick

Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization

使用具有最大重叠方法的投影算子来简化具有挑战性的自洽场优化

DOI：
10.1002/jcc.26797
发表时间：
2021
期刊：
Journal of Computational Chemistry
影响因子：
3
作者：
Corzo, Hector H.;Abou Taka, Ali;Pribram‐Jones, Aurora;Hratchian, Hrant P.
通讯作者：
Hratchian, Hrant P.

Photoelectron Spectra of Gd 2 O 2 – and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States

Gd 2 O 2 的光电子能谱和邻近中性态族群中的非单调光子能量相关变化

DOI：
10.1021/acs.jpca.0c11002
发表时间：
2021
期刊：
The Journal of Physical Chemistry A
影响因子：
0
作者：
Mason, Jarrett L.;Harb, Hassan;Taka, Ali Abou;McMahon, Abbey J.;Huizenga, Caleb D.;Corzo, Hector;Hratchian, Hrant P.;Jarrold, Caroline Chick
通讯作者：
Jarrold, Caroline Chick