CDS&E: Development and applications of electronic structure methods for non-linear spectroscopy

CDS

• 批准号: 1264018
• 负责人: Anna Krylov
• 金额: $ 49.05万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-08-15 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1264018&HistoricalAwards=false
• 关键词: CDS&E; Development; applications; electronic; structure

Anna Krylov of the University of Southern California is supported by an award from the Chemical Theory, Models and Computational Chemistry program in the Chemistry Division to develop theoretical methods and robust computational tools for modeling non-linear optical (NLO) properties. The CISE/ACI CIF21 Venture Fund for Software Reuse and the Computational and Data-Enabled Science and Engineering (CDS&E) have also contributed to funding this award. Krylov and her research group are developing formalisms and implementing computational methods to compute electronic factors for two-photon absorption (2PA) within the coupled-cluster (CC) and equation-of-motion (EOM) family of methods. These developments extend the robust and accurate EOM-CC methodology to describe EOM properties. To enable applications to realistic systems (20-30 atoms, ~1000 basis functions), they capitalize on recent methodological, computational and software developments. To include the effect of the environment (e.g., protein, solvent, molecular solid) on NLO properties, they employ the Effective Fragment Potential. Krylov and coworkers are applying these new computational tools to interrogate factors determining 2PA brightness of chromophores of fluorescent proteins used for in vivo imaging. This research promotes fundamental understanding of non-linear processes that are exploited in novel spectroscopic approaches and technology. The computer codes developed in the framework of this research, which will be widely available to the research community, can used to design better fluorescent labels for using in bioimaging to study cellular processes in live systems, photodynamic therapy, and biosensors. These tools can also be used for developing NLO materials for micro-fabrication, 3D optical data storage and nanolithography, ultra-fast electro-optic modulation and switching, and a variety of other novel nano-bio-photonics applications.

南加州大学的安娜·克里洛夫（Anna Krylov）得到了化学理论，模型和计算化学计划的奖项，用于开发理论方法和可靠的计算工具，用于建模非线性光学（NLO）特性。 CISE/ACI CIF21软件再利用和计算和数据支持科学与工程（CDS＆E）的风险投资也为这一奖项提供了贡献。 Krylov及其研究小组正在开发形式主义并实施计算方法，以计算耦合群集（CC）（CC）和运动方程（EOM）家族中两光子吸收（2PA）的电子因素。 这些发展扩展了强大而准确的EOM-CC方法来描述EOM特性。 为了启用对现实系统（20-30个原子，约1000个基础功能）的应用，它们利用了最新的方法论，计算和软件开发。 为了包括环境（例如蛋白质，溶剂，分子固体）对NLO性质的影响，它们采用了有效的片段潜力。 Krylov及其同事正在应用这些新的计算工具来审问决定因体内成像的荧光蛋白的2PA亮度的因素。 这项研究促进了对新颖的光谱方法和技术利用的非线性过程的基本理解。在这项研究框架内开发的计算机代码将广泛用于研究界，可用于设计更好的荧光标签，用于在生物成像中使用，以研究活体系，光动力疗法和生物传感器中的细胞过程。这些工具还可以用于开发用于微型制作的NLO材料，3D光学数据存储和纳米光刻，超快速的电声调制和开关以及其他各种其他新型的纳米生物生物体型应用。