Electron correlation models using morph operators and hybrid intracules

使用变形算子和混合内质的电子相关模型

• 批准号: DP0984806
• 负责人: Prof Peter Gill
• 金额: $ 19.4万
• 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: 2009
• 资助国家: 澳大利亚
• 起止时间: 2009-01-01 至 2011-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0984806
• 关键词: Electron; correlation; models; using; morph

A new solution to the central problem in quantum chemistry will allow researchers in the chemical, pharmaceutical and materials sciences to predict the chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.

量子化学中心问题的新解决方案将使化学，制药和材料科学的研究人员能够以前所未有的准确性和效率预测中等规模分子系统的化学行为。 由此产生的软件将在医疗和农业领域的先进材料设计中节省成本和时间。