Acquisition of a computer cluster for wide range chemical applications and education

购买计算机集群用于广泛的化学应用和教育

• 批准号: 1048629
• 负责人: John Dawson
• 金额: $ 22.06万
• 依托单位: University South Carolina Research Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-03-01 至 2014-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1048629&HistoricalAwards=false
• 关键词: Acquisition; computer; cluster; wide; range

With this award from the Chemistry Research Instrumentation and Facilities: Multi-user (CRIF:MU) program, Professor John Dawson and colleagues Richard Adams, Sophya Garashchuk, Vitaly Rassolov and Linda Shimizu from University of South Carolina will acquire a computer cluster. The award will enhance research training and education at all levels, especially in areas of study such as (a) chemistry of transition metal cluster complexes, (b) effects of zero-point energy on reactivity of methane, (c) spin properties of aromatic radicals, (d) porous nanoreactors from macrocyclic urea, and (e) synthesis and characterization of new complex photoluminescent oxides.A cluster of fast, modern computers is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. The computing resource will permit research, research training, and research outreach opportunities the neighboring colleges such as Claflin University, USC Aiken, Newberry College, Allen University and Presbyterian College.

凭借化学研究仪器和设施：多用户（CRIF：MU）计划的这一奖项，来自南卡罗来纳州大学的John Dawson教授及其同事Richard亚当斯、Sophya Garashchuk、Vitaly Rassolov和琳达清水将获得一个计算机集群。该奖项将加强各级的研究培训和教育，特别是在研究领域，如（a）过渡金属簇合物的化学，（B）零点能对甲烷反应性的影响，（c）芳族自由基的自旋性质，（d）大环脲的多孔纳米反应器，以及（e）新的复杂光致发光氧化物的合成和表征。现代计算机对于满足活跃的研究部门的计算需求至关重要。这样的“计算机网络”也可以作为新的理论代码和算法的开发环境，提供最先进的图形和可视化设施，并支持并行处理的最先进应用的研究。计算资源将允许研究，研究培训和研究推广机会，邻近的学院，如克拉夫林大学，南加州大学艾肯分校，纽贝里学院，艾伦大学和长老会学院。

项目成果

Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases

采用量子轨迹引导的自适应高斯基的多维隧道动力学

• DOI: 10.1021/acs.jpca.0c07168
• 发表时间: 2020
• 期刊: The Journal of Physical Chemistry A
• 作者: Dutra, Matthew;Wickramasinghe, Sachith;Garashchuk, Sophya
• 通讯作者: Garashchuk, Sophya