Quantum chemical methods: From wavefunction to density functional theory

量子化学方法：从波函数到密度泛函理论

• 批准号: FT170100373
• 负责人: Prof Amir Karton
• 金额: $ 61.62万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: ARC Future Fellowships
• 财政年份: 2017
• 资助国家: 澳大利亚
• 起止时间: 2017-12-27 至 2022-02-28
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/FT170100373
• 关键词: Quantum; chemical; methods; wavefunction; density

This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.

该项目旨在解决量子化学中的一个重大挑战-如何将高级量子化学方法的适用性扩展到更大的分子。高级量子化学方法可以持续获得可靠的热化学和动力学数据，但由于其陡峭的计算成本，它们仅适用于相对较小的分子。该项目预计将引入新的概念和方法，建立在从头计算化学领域最近的突破性研究。新的方法应该能够充满活力的预测前所未有的准确性相对较大的系统在整个周期表，并将用于更好的密度泛函理论程序的发展。