CAREER: Theoretical investigation of optical properties of quantum dots using explicitly correlated methods

锡拉丘兹大学的Arindam Chakraborty在化学学部化学理论、模型和计算方法项目的支持下，开展了基于明确相关波函数的方法的研究，用于研究纳米粒子的光学性质。在这个CAREER项目中，Chakraborty教授和他的研究小组开发了量子力学方法来研究量子点中的电子-空穴和激子-声子相互作用。这些方法用于检测物理和化学转变，包括形状，尺寸，结构应变，核/壳异质结和温度对量子点光学性质的影响。该教育计划的重点是指导高中学生进行研究项目，包括在本科课程中引入计算化学，并与高中教师合作促进STEM教育。本研究项目的重点是了解硒化镉等量子点的光学特性，以及这些特性如何受到尺寸、形状、温度、结构应变等各种因素的影响。本项目开发的理论和计算工具已应用于与太阳能电池、发光装置、化学传感和生物成像有关的许多技术上重要的研究领域。对这些过程的基本理解有助于设计具有增强光伏和光捕获特性的纳米材料。在这个项目中开发的算法和计算软件将是开源的，并免费分发给社区。教育部分旨在指导高中生进行研究，并激励下一代科学研究人员。

Arindam Chakraborty of Syracuse University is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to carry out research on explicitly correlated-wavefunction-based methods for the investigation of optical properties of nanoparticles. In this CAREER project, Professor Chakraborty and his research group develop quantum mechanical methods for investigating electron-hole and exciton-phonon interactions in quantum dots. These methods are used for examining the effects of physical and chemical transformations including, shape, size, structural strain, core/shell heterojunction and temperature on the optical properties of quantum dots. The educational plan focuses on mentoring high school students in the research program, including computational chemistry in undergraduate curriculum, and collaborating with high school teachers for promoting STEM education. This research project focuses on understanding the optical properties of quantum dots such as cadmium selenide and how these properties are affected by various factors such as size, shape, temperature, structural strain. The theoretical and computational tools developed in this project have applications in many technologically important research areas relevant to solar cells, light emitting devices, chemical sensing and bioimaging. Fundamental understanding of these processes can help in designing nanomaterials with enhanced photovoltaic and light-harvesting properties. The algorithms and the computational software developed in this project will be open-sourced and distributed to the community free-of-charge. The educational component is designed to mentor high school students in research and inspire the next generation of scientific researchers.