Critical points and structure of the potential-energy surface of Ozone in the Full-CI limit from quantum Monte-Carlo

分子和固体中电子结构的描述在理论化学和物理中具有中心重要性。不幸的是，最精确的方法，全构型相互作用（FCI）算法，随着系统大小呈指数级扩展，目前仅限于小分子和具有非常小基集的模型系统。臭氧分子在化学中引起了极大的兴趣，并且代表了电子结构理论中最具挑战性的系统之一，远远超出了FCI方法的能力。在这个项目中，将使用最近开发的FCI量子蒙特卡罗技术来分析FCI中臭氧分子的电子结构，并根据设定的限制和选定的分子几何形状。

The description of the electronic structure in molecules and solids is of central importance in theoretical chemistry and physics. Unfortunately the most accurate method, the full configuration-interaction (FCI) algorithm, scales exponentially with the system size and is currently limited to small molecules and model systems with very small basis sets. The ozone molecule is of great interest in Chemistry and represents one of the most challenging systems for electronic-structure theory, far beyond the capabilities of the FCI methodology. In this project the recently developed FCI Quantum Monte-Carlo technique will be used to analyze the electronic structure of the Ozone molecule in the FCI and basis set limit and at selected molecular geometries.