CAREER: BUILDING A DIRECT DYNAMICS WITH COHERENT STATES

职业生涯：建立具有一致状态的直接动力

• 批准号: 0645374
• 负责人: Jorge Morales
• 金额: $ 56.95万
• 依托单位: Texas Tech University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-02-01 至 2014-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0645374&HistoricalAwards=false
• 关键词: CAREER; BUILDING; DIRECT; DYNAMICS; COHERENT

Jorge Morales of Texas Tech University is supported by an award from the Theoretical and Computational Chemistry program for research aimed at building a direct dynamics method with a unified coherent states approach. The work portrays a chemical reaction as a collection of reactants-to-products trajectories in quantum phase space, then uses a quasi-classical coherent states method, which treats those trajectories with classical mechanics while preserving vestigial quantum effects. The resulting methodology is related to the Car-Parinello method, but extends that method to allow the treatment of reactive processes with special attention to nuclear rovibrational excitation and hydrogen tunnelling. The implementation combines a quantum description of the system electrons with the Thouless coherent states approach in a density functional theory framework. The work is having a broader impact in several ways, including distribution of research results and computer code and through the focused inclusion of under-represented minorities in the research. The PI is distributing the results of his research through the code CSTechG and is taking advantage of the Texas Internet Grid to carry out these calculations and bring the research to students around the state of Texas. A major outreach effort to hispanic students in the west Texas area is being spear-headed by the PI. Activities include recruitment, developing curricular materials especially for Hispanic students and forming a mentoring community to support these students in their research and educational activities.

德克萨斯理工大学的豪尔赫·莫拉莱斯 (Jorge Morales) 获得理论和计算化学项目奖项的支持，其研究旨在建立具有统一相干态方法的直接动力学方法。 这项工作将化学反应描述为量子相空间中反应物到产物轨迹的集合，然后使用准经典相干态方法，用经典力学处理这些轨迹，同时保留残余量子效应。 由此产生的方法与 Car-Parinello 方法相关，但扩展了该方法以允许处理反应过程，特别关注核振动激发和氢隧道效应。 该实现将系统电子的量子描述与密度泛函理论框架中的 Thouless 相干态方法相结合。 这项工作在几个方面产生了更广泛的影响，包括研究结果和计算机代码的分发，以及通过重点将代表性不足的少数群体纳入研究中。 PI 通过代码 CSTechG 分发他的研究结果，并利用德克萨斯州互联网网格进行这些计算，并将研究结果带给德克萨斯州各地的学生。 PI 正在带头针对德克萨斯州西部地区的西班牙裔学生开展一项重大外展工作。 活动包括招募、专门为西班牙裔学生开发课程材料以及组建指导社区以支持这些学生的研究和教育活动。