New coupled-cluster methods for linear and non-linear core-level spectroscopies in gas and condensed phases

用于气相和凝聚相线性和非线性核心级光谱的新耦合簇方法

• 批准号: 1856342
• 负责人: Anna Krylov
• 金额: $ 51万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2019
• 资助国家: 美国
• 起止时间: 2019-05-01 至 2022-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1856342&HistoricalAwards=false
• 关键词: New; coupled; cluster; methods; linear

Professor Anna Krylov of the University of Southern California (USC) is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry. Chemists use light to look at molecules and materials. The use of light can help unravel how chemical reactions occur, the structure of molecules, and how these structures influence the properties of materials and biological molecules. Professor Krylov uses highly accurate theoretical tools to model what happens when molecules interact with very intense and high energy light. Her research has important applications in understanding photosynthesis and solar energy conversions, among other areas. This project includes training and mentoring graduate students and postdocs for careers in academia and industry. The project also makes contributions to the research infrastructure by integrating new computer codes into widely used programs (Q-CHEM and SPARTAN) and making them available to the broad chemistry community. The Q-CHEM software is given free of charge to major high-performance computing facilities in the U.S.A. and abroad. Professor Krylov is an active contributor to the Women in Science and Engineering program at USC. She maintains the "Women in Theoretical and Computational Chemistry, Material Science, and Biochemistry" webpage and Google group, promoting research by women.Krylov and her research group are extending highly reliable coupled-cluster and equation-of-motion coupled-cluster methods to the domain of core-level ionized and excited states by exploiting core-valence separation and damped response theory (or complex polarization propagator) approaches. They are developing theoretical framework and efficient computer codes for modeling XES (X-ray emission), RIXS (resonant inelastic X-ray scattering), X2PA (X-ray 2-photon absorption), and XSFG (X-ray sum-frequency generation) spectra. The new theoretical methods and software aid both fundamental and applied research using advanced light sources by allowing first-principles atomic-level modeling of optical properties such as X2PA, XSFG, and RIXS cross sections, XES spectra, and more. Professor Krylov is continuing her close collaborations with experimentalists to guide and calibrate theoretical developments, as well as help to design new experiments and interpret the experimental results.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.

南加州大学（USC）的安娜克雷洛夫教授获得了化学系化学理论、模型和计算方法项目的奖项。 化学家用光来观察分子和材料。 光的使用可以帮助解开化学反应如何发生，分子的结构，以及这些结构如何影响材料和生物分子的特性。 Krylov教授使用高度精确的理论工具来模拟分子与非常强烈和高能量的光相互作用时会发生什么。她的研究在理解光合作用和太阳能转换等领域有重要的应用。该项目包括培训和指导研究生和博士后在学术界和工业界的职业生涯。 该项目还通过将新的计算机代码集成到广泛使用的程序（Q-CHEM和SPARTAN）中并使其可供广大化学界使用，为研究基础设施做出贡献。 Q-CHEM软件免费提供给美国和国外的主要高性能计算设施。Krylov教授是南加州大学科学与工程项目女性的积极贡献者。 Krylov和她的研究小组正在利用核价分离和阻尼响应理论（或复极化传播子）方法，将高度可靠的耦合团簇和运动方程耦合团簇方法扩展到核水平的电离态和激发态领域。他们正在开发用于模拟XES（X射线发射），RIXS（共振非弹性X射线散射），X2 PA（X射线双光子吸收）和XSFG（X射线和频产生）光谱的理论框架和有效的计算机代码。新的理论方法和软件通过允许对光学性质（如X2 PA、XSFG和RIXS横截面、XES光谱等）进行第一原理原子级建模，为使用先进光源的基础和应用研究提供帮助。Krylov教授继续与实验学家密切合作，指导和校准理论发展，并帮助设计新的实验和解释实验结果。该奖项反映了NSF的法定使命，并通过使用基金会的知识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

Dissociative electron attachment in C 2 H via electronic resonances

通过电子共振在 C 2 H 中游离电子附着

• DOI: 10.1080/00268976.2021.1979262
• 发表时间: 2021
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: Gulania, Sahil;Krylov, Anna I.
• 通讯作者: Krylov, Anna I.

Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra

精挑细选的解决方案：核心级光谱收敛耦合簇阻尼响应计算的通用策略

• DOI: 10.1063/5.0020843
• 发表时间: 2020
• 期刊: The Journal of Chemical Physics
• 作者: Nanda, Kaushik D.;Krylov, Anna I.
• 通讯作者: Krylov, Anna I.

The effect of polarizable environment on two-photon absorption cross sections characterized by the equation-of-motion coupled-cluster singles and doubles method combined with the effective fragment potential approach

运动方程耦合团簇单双打法结合有效碎片势法表征极化环境对双光子吸收截面的影响

• DOI: 10.1063/1.5048627
• 发表时间: 2018
• 期刊: The Journal of Chemical Physics
• 作者: Nanda, Kaushik D.;Krylov, Anna I.
• 通讯作者: Krylov, Anna I.

A simple molecular orbital picture of RIXS distilled from many-body damped response theory

从多体阻尼响应理论中提取的 RIXS 简单分子轨道图

• DOI: 10.1063/5.0010295
• 发表时间: 2020
• 期刊: The Journal of Chemical Physics
• 作者: Nanda, Kaushik D.;Krylov, Anna I.
• 通讯作者: Krylov, Anna I.

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

fc-CVS-EOM-CCSD 框架内的戴森轨道：基态和激发态 X 射线光电子能谱的理论与应用

• DOI: 10.1039/c9cp03695d
• 发表时间: 2020
• 期刊: Physical Chemistry Chemical Physics
• 影响因子: 3.3
• 作者: Vidal, Marta L.;Krylov, Anna I.;Coriani, Sonia
• 通讯作者: Coriani, Sonia