Advanced quantum chemical methods for strong correlation and beyond

普林斯顿大学的Garnet Chan得到化学学部化学理论、模型和计算方法项目的支持，为量子化学中的“难”问题开发新的量子化学方法。主要研究方向有：(1)扩展密度矩阵重整化群及其相关方法，以解决生物无机系统中发现的多中心过渡金属位的电子结构；(2)开发基于高维张量网络的强相关新方法；(3)探索使用相关波函数方法解决电子自旋和核磁共振中的量子自旋动力学问题。除了传播与本研究相关的科学、算法和代码之外，本提案的更广泛影响还集中在通过NETLOGO环境开发量子力学教育模块，以及建立化学和其他科学的在线“问科学家”资源。

Garnet Chan of Princeton University is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new quantum chemical methods for "hard" problems in quantum chemistry. The main directions of the research are (1) extending the density matrix renormalization group and related methodologies to tackle the electronic structure of multi-centre transition metal sites as found in bioinorganic systems, (2) developing new approaches to strong correlation based on higher dimensional tensor networks, and (3) exploring the use of correlated wavefunction methodologies for problems of quantum spin dynamics in electron spin and nuclear magnetic resonance.Beyond the dissemination of science, algorithms, and code associated with this research, the broader impacts of this proposal are focused on the development of educational modules for quantum mechanics through the NETLOGO environment, and the establishment of an online "Ask a Scientist" resource for chemistry and other sciences.