CAREER: Spectroscopy of Metals from Ab Initio Quantum Chemistry
职业:从头开始量子化学的金属光谱学
基本信息
- 批准号:1848369
- 负责人:
- 金额:$ 50.61万
- 依托单位:
- 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:2019-03-15 至 2024-02-29
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Dr. Timothy Berkelbach of Columbia University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry and the Condensed Matter and Materials Theory program in the Division of Materials Research. Dr. Berkelbach develops and applies new computational tools to predict the electronic properties of metals and other materials used in batteries, solar cells and catalysts for the chemical industry. He and his coworkers adapt accurate tools developed for small molecules to use on large-scale problems such as solid-state and nanoscale materials. These tools are designed to be systematically improvable and to exhibit predictive power. All methods developed by the Berkelbach group are implemented in the free and open-source PySCF software package. The Berkelbach group's enthusiasm for working at the interface between chemistry, physics, and materials science is shared with nearby high-school students from underrepresented and low-income communities, through a series of hands-on colloquia called "Modern Material Technologies." Topics of the course include superconductivity, LEDs and energy-efficient displays, and electric cars. The Berkelbach group also develops online educational materials that mix exposition, mathematical equations, and computer code in order to educate the next generation of computational chemists, physicists, and materials scientists.Dr. Berkelbach is extending and applying tools from quantum chemistry, especially those based on coupled-cluster theory, in order to simulate, understand, and predict the electronic properties of metals, in the solid-state and nanoscale regimes. This research brings the systematic improvability of wavefunction-based quantum chemistry into condensed-phase materials science. The metal-based materials being targeted by Dr. Berkelbach have technological applications with societal benefits, including batteries, solar cells, and catalysts. By providing tools that can reproduce or predict high-precision spectroscopies in a parameter-free manner, Dr. Berkelbach and his group are providing microscopic interpretations and concomitant chemical intuition. Through this research program, Dr. Berkelbach trains and mentors PhD students and postdoctoral scientists to contribute to the interface of chemistry, physics, and materials science. He and his research group are engaged in local outreach efforts that use hands-on demonstrations in order to highlight how everyday technologies are enabled by fundamental science. These outreach efforts primarily target underrepresented and low-income communities. New computational methods are implemented in a freely available, open-source computer program, which is also used for the development of online educational resources.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.
哥伦比亚大学的Timothy Berkelbach博士得到了化学系化学理论、模型和计算方法项目以及材料研究系凝聚态物质和材料理论项目的支持。 Berkelbach博士开发并应用新的计算工具来预测电池、太阳能电池和化学工业催化剂中使用的金属和其他材料的电子特性。 他和他的同事将为小分子开发的精确工具应用于大规模问题,如固态和纳米材料。 这些工具被设计成可系统地改进,并表现出预测能力。 Berkelbach小组开发的所有方法都在免费开源的PySCF软件包中实现。 Berkelbach小组对化学、物理和材料科学之间的接口工作的热情通过一系列名为“现代材料技术”的实践座谈会与附近代表性不足和低收入社区的高中生分享。“课程的主题包括超导性,LED和节能显示器,以及电动汽车。 Berkelbach小组还开发了在线教育材料,将阐述,数学方程和计算机代码混合在一起,以教育下一代计算化学家,物理学家和材料科学家。Berkelbach博士正在扩展和应用量子化学工具,特别是那些基于耦合簇理论的工具,以模拟,理解和预测金属的电子性质,在固态和纳米级领域。这项研究将基于波函数的量子化学的系统改进引入凝聚相材料科学。 Berkelbach博士针对的金属基材料具有社会效益的技术应用,包括电池,太阳能电池和催化剂。通过提供能够以无参数方式再现或预测高精度光谱的工具,Berkelbach博士和他的团队正在提供微观解释和随之而来的化学直觉。 通过这个研究项目,Berkelbach博士培训和指导博士生和博士后科学家,为化学,物理和材料科学的界面做出贡献。 他和他的研究小组正在参与当地的推广工作,使用动手示范,以突出日常技术是如何通过基础科学。 这些外联工作主要针对代表性不足和低收入社区。 新的计算方法是在一个免费提供的开源计算机程序中实现的,该程序也用于开发在线教育资源。该奖项反映了NSF的法定使命,并通过使用基金会的智力价值和更广泛的影响审查标准进行评估,被认为值得支持。
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)
Full-frequency GW without frequency
- DOI:10.1063/5.0035141
- 发表时间:2021-01-28
- 期刊:
- 影响因子:4.4
- 作者:Bintrim, Sylvia J.;Berkelbach, Timothy C.
- 通讯作者:Berkelbach, Timothy C.
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory
从周期运动方程耦合团簇理论研究固体中的激子
- DOI:10.1021/acs.jctc.0c00101
- 发表时间:2020
- 期刊:
- 影响因子:5.5
- 作者:Wang, Xiao;Berkelbach, Timothy C.
- 通讯作者:Berkelbach, Timothy C.
Quantum plasmons and intraband excitons in doped nanoparticles: Insights from quantum chemistry
掺杂纳米粒子中的量子等离子体和带内激子:量子化学的见解
- DOI:10.1063/5.0006429
- 发表时间:2020
- 期刊:
- 影响因子:0
- 作者:Lau, Bryan T. G.;Berkelbach, Timothy C.
- 通讯作者:Berkelbach, Timothy C.
Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states
结合耦合团簇和基态和激发态微扰理论的主动空间方法
- DOI:10.1080/00268976.2020.1808726
- 发表时间:2020
- 期刊:
- 影响因子:1.7
- 作者:Lange, Malte F.;Berkelbach, Timothy C.
- 通讯作者:Berkelbach, Timothy C.
Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
- DOI:10.1063/5.0049890
- 发表时间:2021-06-07
- 期刊:
- 影响因子:4.4
- 作者:Callahan, James M.;Lange, Malte F.;Berkelbach, Timothy C.
- 通讯作者:Berkelbach, Timothy C.
{{
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 }}
Timothy Berkelbach其他文献
Timothy Berkelbach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('Timothy Berkelbach', 18)}}的其他基金
Collaborative Research: Frameworks: Scalable Modular Software and Methods for High-Accuracy Materials and Condensed Phase Chemistry Simulation
合作研究:框架:用于高精度材料和凝聚相化学模拟的可扩展模块化软件和方法
- 批准号:
1931321 - 财政年份:2019
- 资助金额:
$ 50.61万 - 项目类别:
Standard Grant
相似海外基金
Hierarchical structure analysis of light metals by simultaneous scattering/spectroscopy measurements
通过同步散射/光谱测量对轻金属进行层次结构分析
- 批准号:
22K18886 - 财政年份:2022
- 资助金额:
$ 50.61万 - 项目类别:
Grant-in-Aid for Challenging Research (Exploratory)
Environment-resistant molecular sensor by plasmonic Raman spectroscopy without the proximity of metals
无需接近金属的等离子体拉曼光谱耐环境分子传感器
- 批准号:
21H01847 - 财政年份:2021
- 资助金额:
$ 50.61万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Many-body effects in half-metals studied by bulk sensitive high-resolution spin-resolved photoemission spectroscopy
通过体敏感高分辨率自旋分辨光电子能谱研究半金属中的多体效应
- 批准号:
20H01853 - 财政年份:2020
- 资助金额:
$ 50.61万 - 项目类别:
Grant-in-Aid for Scientific Research (B)
Surface analysis for the concentration and extraction of metals using Fourier Transform Infrared Spectroscopy
使用傅里叶变换红外光谱法进行金属浓缩和提取的表面分析
- 批准号:
RTI-2021-00020 - 财政年份:2020
- 资助金额:
$ 50.61万 - 项目类别:
Research Tools and Instruments
Non-destructive quantitative estimation of hydrogen trapped at lattice defects in metals using positron annihilation spectroscopy
使用正电子湮没光谱对金属晶格缺陷处捕获的氢进行无损定量估计
- 批准号:
18K03584 - 财政年份:2018
- 资助金额:
$ 50.61万 - 项目类别:
Grant-in-Aid for Scientific Research (C)
Microwave spectroscopy of unconventional metals, superconductors and insulators
非常规金属、超导体和绝缘体的微波光谱
- 批准号:
261622-2013 - 财政年份:2017
- 资助金额:
$ 50.61万 - 项目类别:
Discovery Grants Program - Individual
Microwave spectroscopy of unconventional metals, superconductors and insulators
非常规金属、超导体和绝缘体的微波光谱
- 批准号:
261622-2013 - 财政年份:2016
- 资助金额:
$ 50.61万 - 项目类别:
Discovery Grants Program - Individual
Investigation of novel oxyfluoride compounds of the late transition metals by matrix-isolation spectroscopy
通过基质隔离光谱研究后过渡金属的新型氟氧化物化合物
- 批准号:
330656784 - 财政年份:2016
- 资助金额:
$ 50.61万 - 项目类别:
Research Grants
Insight into the nature of bonding between Group 12 Metals and Halogens via 35Cl SSNMR spectroscopy
通过 35Cl SSNMR 光谱深入了解第 12 族金属和卤素之间的键合性质
- 批准号:
480576-2015 - 财政年份:2015
- 资助金额:
$ 50.61万 - 项目类别:
University Undergraduate Student Research Awards
Microwave spectroscopy of unconventional metals, superconductors and insulators
非常规金属、超导体和绝缘体的微波光谱
- 批准号:
261622-2013 - 财政年份:2015
- 资助金额:
$ 50.61万 - 项目类别:
Discovery Grants Program - Individual