Accurate quantum chemistry via quadrature and resolution

通过正交和分辨率实现精确的量子化学

• 批准号: DP140104071
• 负责人: Prof Peter Gill
• 金额: $ 23.07万
• 依托单位: The Australian National University
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2014
• 资助国家: 澳大利亚
• 起止时间: 2014-01-01 至 2017-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP140104071
• 关键词: Accurate; quantum; chemistry; via; quadrature

This project seeks to develop two radical new approaches to the integration problem which lies at the heart of quantum chemistry. The first approach will systematically exploit the fact that the energy integral is a totally symmetric function of the electronic coordinates. The second approach will systematically develop one-electron resolutions of the many-electron operators that appear in explicitly correlated quantum chemical methods. After developing the underlying theory of these two approaches, this project will implement them efficiently in accessible software, so that they can be used by the scientific community to perform more accurate molecular modelling than has been possible in the past.

这个项目寻求开发两种激进的新方法来解决处于量子化学核心的积分问题。第一种方法将系统地利用能量积分是电子坐标的完全对称函数这一事实。第二种方法将系统地开发出现在显式相关量子化学方法中的多电子操作符的单电子分辨率。在开发了这两种方法的基本理论后，该项目将在可访问的软件中有效地实施它们，以便科学界可以使用它们来执行比过去可能的更准确的分子建模。