CAREER: Approximate description of nuclear quantum effects applicable to large systems

职业：适用于大型系统的核量子效应的近似描述

• 批准号: 1056188
• 负责人: Sophya Garashchuk
• 金额: $ 62.28万
• 依托单位: University South Carolina Research Foundation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-06-01 至 2017-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1056188&HistoricalAwards=false
• 关键词: CAREER; Approximate; description; nuclear; quantum

Sophya Garashchuk of the University of South Carolina is supported by a CAREER award from the Theory, Models and Computational Methods program in the Chemistry division to develop theoretical and computational methods that help to answer the question, when is it important to take the quantum nature of the nuclei into account when studying chemical processes? Dr. Garashchuk and her research group develop approximate quantum trajectory methods that are scalable to large molecular systems. This methodology is based on the dynamics of an ensemble of quantum trajectories representing a wavefunction. The development of the quantum trajectory framework in imaginary time used for the Boltzmann evolution and eigenstate calculation enable the direct calculation of thermal rate constants. The dominant quantum, inherently non-local, effects are incorporated into trajectory dynamics through a "mean-field"-type approximation to the quantum force, which can be turned off to assess its importance in a chemical process.Theoretical studies of reactivity in large systems contribute to the fundamental understanding of molecular systems in chemistry, physics, and biology and material science. Dr. Garashchuk also engages in many outreach programs that broaden participation of underrepresented groups in the scientific process, attract more young people to research-oriented careers and bring more visibility and appreciation of science in a geographically underrepresented in research (EPSCoR eligible) state of South Carolina. The computer code developed in this project is made widely available to the research community.The project is co-funded by the Office of Cyberinfrastructure.

南卡罗来纳大学的Sophya Garashchuk得到了化学部门的理论，模型和计算方法计划的职业奖，以开发理论和计算方法，这些方法有助于回答这个问题，何时在研究化学过程时考虑到核的量子性质很重要？ Garashchuk博士和她的研究小组开发了近似量子轨迹方法，这些方法可扩展到大分子系统。该方法基于代表波函数的量子轨迹集合的动力学。用于玻尔兹曼进化和本征态计算的假想时间的量子轨迹框架的开发能够直接计算热速率常数。主要的量子本质上是非本地的，通过“平均场” - 型量子近似与量子力的近似融合到轨迹动力学中，可以将其关闭以评估其在化学过程中的重要性。大型系统中反应性的理论研究有助于对化学，物理学和生物学和生物学和材料科学中分子系统的基本理解。 Garashchuk博士还参与了许多外展计划，这些计划扩大了代表性不足的群体参与科学过程，吸引了更多的年轻人从事以研究为导向的职业，并在南卡罗来纳州的研究（EPSCOR符合资格）的地理位置不足的情况下，在地理上代表性不足的地理位置不足。 该项目中开发的计算机代码已广泛可用于研究社区。该项目由Cyber​​infradstructure办公室共同资助。

项目成果

Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei

• DOI: 10.1007/978-3-030-67262-1_8
• 发表时间: 2021
• 作者: Sophya Garashchuk