Accurate and fast quantum simulation to predict chemistry

准确快速的量子模拟来预测化学反应

• 批准号: DP150101129
• 负责人: A/Prof Terry Frankcombe
• 金额: $ 22.46万
• 依托单位: The University of New South Wales
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2015
• 资助国家: 澳大利亚
• 起止时间: 2015-06-29 至 2019-03-30
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP150101129
• 关键词: Accurate; fast; quantum; simulation; predict

Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently invented at the Australian National University and allowing the study of much larger systems, will be developed and applied to important outstanding problems in chemical dynamics, ranging from roaming in formaldehyde to atom migration in proteins.

量子力学模拟是预测和理解化学反应最准确的工具。进行分子碰撞和反应的量子力学模拟的传统技术不能应用于超过五到六个原子，这意味着不可能研究大多数化学反应的全部细节。在这个项目中，澳大利亚国立大学最近发明了一种新技术，用于执行这些精确的模拟，允许研究更大的系统，将开发并应用于化学动力学中的重要突出问题，从甲醛漫游到蛋白质中的原子迁移。