Accurate and fast quantum simulation to predict chemistry

量子力学模拟是预测和理解化学反应最准确的工具。对分子碰撞和反应进行量子力学模拟的传统技术不能应用于五六个以上的原子，这意味着不可能完全详细地研究大多数化学反应。在这个项目中，澳大利亚国立大学最近发明了一种新的精确模拟技术，可以研究更大的系统，它将被开发并应用于化学动力学中的重要悬而未决的问题，从甲醛漫游到蛋白质中的原子迁移。

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.