Molecules in Classical and Quantized Fields: Developing Time-dependent Density Functional and Exact Factorization Methods for Electrons, Ions, and Photons

经典和量子化领域中的分子:开发电子、离子和光子的时间相关密度泛函和精确分解方法

基本信息

  • 批准号:
    2154829
  • 负责人:
  • 金额:
    $ 46.09万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2022
  • 资助国家:
    美国
  • 起止时间:
    2022-05-01 至 2025-04-30
  • 项目状态:
    未结题

项目摘要

Professor Neepa Maitra of Rutgers University at Newark is supported by an award from the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry. Maitra and her research group will address some of the fundamental challenges in computational simulations of molecules in classical and quantized light fields by developing new methods for the correlated dynamics of electrons, ions, and photons from first-principles. The projects involve three areas, within which she will develop approximations that should increase the reliability of calculations today: electron dynamics via time-dependent density functional theory, correlated electron-ion dynamics via the exact factorization approach, and their extensions to quantized light-matter interactions for applications to hybrid light-matter states (polaritons). The developments impact applications where knowledge and understanding beyond equilibrium electronic structure are necessary: from photovoltaic design to quantum control of electronic and nuclear dynamics by attosecond and femtosecond laser fields, or by tuning cavity parameters. This project will have a broad educational impact through the training of undergraduate and graduate students in cutting-edge research, co-organizing and participating in summer schools in her research field as well as continuing a Zoom PhD Student Seminar series, and establishing a high school outreach tutoring program to the underserved Newark Public School District to mitigate our society's uneven access to educational resources and promote the development of underrepresented minority scientists.Time-dependent density functional theory for fully non-perturbative processes will be re-cast to require the exchange-correlation functionals only in the linear and quadratic response regimes, where the adiabatic approximations in use today are best suited. Improved approximations derived from exact expressions will be developed. This moves TDDFT towards being as confidently used for real-time non-perturbative processes as it is used for spectra and ground-state properties. Practical exact-factorization-based mixed quantum-classical schemes for correlated electron-ion dynamics after photo-excitation or in the presence of laser fields will be constructed, that include electronic decoherence and wavepacket branching from first-principles. Extension of these methods to polaritonic systems will lead to a fundamental understanding of how field quantization can alter chemical reactions, and to practical mixed quantum-classical methods for the dynamics and control of molecules confined in optical cavities. The research is providing new computational tools and impacts our fundamental understanding of chemical physics, atomic and molecular physics, materials science, and light-matter interactions. Maitra continues to organize summer schools and tutorials. This project will expand student research network connections globally through the Zoom PhD Student Seminars her group initiated last summer. She will establish a high school tutoring program in the Newark Public School district. Mentoring within the group helps guide postdoctoral fellows, graduate, and undergraduate students towards scientifically-oriented futures.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.
罗格斯大学纽瓦克分校的Neepa Maitra教授获得了化学系化学理论、模型和计算方法(CTMC)项目的奖项。Maitra和她的研究小组将通过开发电子,离子和光子的相关动力学的新方法来解决经典和量子化光场中分子计算模拟的一些基本挑战。这些项目涉及三个领域,在其中,她将开发近似,应该增加计算的可靠性今天:电子动力学通过时间依赖密度泛函理论,相关的电子-离子动力学通过精确的因子分解方法,以及它们的扩展到量子化的光物质相互作用的应用混合轻物质状态(极化激元)。这些发展影响了需要超越平衡电子结构的知识和理解的应用:从光伏设计到通过阿秒和飞秒激光场或通过调谐腔参数对电子和核动力学进行量子控制。该项目将通过对本科生和研究生进行前沿研究的培训,共同组织和参与她的研究领域的暑期学校以及继续Zoom博士生研讨会系列,产生广泛的教育影响。并为服务不足的纽瓦克公立学区建立高中外展辅导计划,以缓解我们社会获得教育资源的不均衡,促进发展完全非微扰过程的时间依赖密度泛函理论将被重新铸造,只需要在线性和二次响应制度的交换相关泛函,在绝热近似今天使用的是最适合的。将开发从精确表达式导出的改进的近似值。这使得TDDFT可以像用于光谱和基态性质一样自信地用于实时非微扰过程。基于精确因式分解的混合量子-经典方案将被构造用于光激发后或激光场存在下的相关电子-离子动力学,其中包括电子退相干和第一性原理的波包分支。将这些方法扩展到极化激子系统将导致对场量子化如何改变化学反应的基本理解,以及对限制在光学腔中的分子的动力学和控制的实际混合量子经典方法。这项研究提供了新的计算工具,并影响了我们对化学物理、原子和分子物理、材料科学以及光与物质相互作用的基本理解。Maitra继续组织暑期学校和辅导班。该项目将通过她的团队去年夏天发起的Zoom博士生研讨会在全球范围内扩大学生研究网络联系。她将在纽瓦克公立学区建立一个高中辅导项目。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(2)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory
解决瞬态密度泛函二次响应理论中的发散问题
Energy-conserving coupled trajectory mixed quantum–classical dynamics
能量守恒耦合轨迹混合量子经典动力学
  • DOI:
    10.1063/5.0149116
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Villaseco Arribas, Evaristo;Maitra, Neepa T.
  • 通讯作者:
    Maitra, Neepa T.
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Neepa Maitra其他文献

Neepa Maitra的其他文献

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{{ truncateString('Neepa Maitra', 18)}}的其他基金

Molecules in classical and quantized fields: Improving time-dependent density functional approximations and correlated electron-ion methods
经典和量子化领域中的分子:改进依赖时间的密度泛函近似和相关电子离子方法
  • 批准号:
    1900349
  • 财政年份:
    2019
  • 资助金额:
    $ 46.09万
  • 项目类别:
    Standard Grant
Molecules in Classical and Quantized Fields: Improving Time-Dependent Density Functional Approximations and Correlated Electron-Ion Methods
经典和量子化领域中的分子:改进瞬态密度泛函近似和相关电子离子方法
  • 批准号:
    1940333
  • 财政年份:
    2019
  • 资助金额:
    $ 46.09万
  • 项目类别:
    Standard Grant
Molecules in Non-Perturbative Fields: Improving Time-Dependent Density Functional Approximations and Electron-Ion Correlation Methods
非微扰场中的分子:改进瞬态密度泛函近似和电子-离子相关方法
  • 批准号:
    1566197
  • 财政年份:
    2016
  • 资助金额:
    $ 46.09万
  • 项目类别:
    Standard Grant
Extending the Usefulness of Time-Dependent Density Functional Theory: Dynamics, Excitations, and Coupling to Ions
扩展瞬态密度泛函理论的实用性:动力学、激发和离子耦合
  • 批准号:
    1152784
  • 财政年份:
    2012
  • 资助金额:
    $ 46.09万
  • 项目类别:
    Standard Grant
CAREER: Time-Dependent Density Functional Theory for Atoms, Molecules, and Quantum Dots
职业:原子、分子和量子点的时变密度泛函理论
  • 批准号:
    0547913
  • 财政年份:
    2006
  • 资助金额:
    $ 46.09万
  • 项目类别:
    Continuing Grant

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