Theoretical Chemistry

理论化学

• 批准号: CRC-2018-00303
• 负责人: DeBaerdemacker, Stijn
• 金额: $ 8.74万
• 依托单位: University of New Brunswick
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=730518
• 关键词: Theoretical; Chemistry

Quantum correlations are at the heart of many interesting features of modern functional molecules and materials. However, it remains one of the most challenging problems in theoretical chemistry to accurately describe these correlations, due to the fundamental laws of quantum mechanics. The aim of this research program is to develop new theoretical methods that capture these quantum correlations at a modest computational cost. Recent ideas and developments from mathematical physics, theoretical chemistry and machine learning combined hold the potential to offer new insights in the quantum many-body problem, and therefore accelerate the development of these theoretical methods.

量子关联是现代功能分子和材料许多有趣特征的核心。 然而，由于量子力学的基本定律，准确描述这些相关性仍然是理论化学中最具挑战性的问题之一。 该研究计划的目的是开发新的理论方法，以适度的计算成本捕获这些量子相关性。 数学物理、理论化学和机器学习的最新思想和发展结合起来，有可能为量子多体问题提供新的见解，从而加速这些理论方法的发展。