基于量子耗散理论的动力学平均场方法的发展与应用

项目名称： 基于量子耗散理论的动力学平均场方法的发展与应用

项目编号： No.21303175

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 侯栋

作者单位： 中国科学技术大学

项目金额： 25万元

中文摘要： 以密度泛函理论（DFT）方法为代表的量子化学方法，已广泛应用于化学材料的电子结构与性质的研究。然而，传统方法难以准确描述过渡金属等具有强电子-电子相互作用（强关联效应）的体系。动力学平均场理论（DMFT）可合理处理电子关联作用，并已在周期性固体材料的研究中取得成功，而适用于单分子磁体、过渡金属团簇等化学体系的DMFT计算方法尚处于起步阶段。此外，现有的DMFT数值方法仅适用于有限的材料结构和温度范围，亟需发展一种普适而高效的计算方法。近年来，申请人所在的课题组发展了一套基于量子耗散动力学理论的级联方程组方法（HEOM），可准确处理处于复杂环境中的化学体系的电子结构和动力学性质。本项目拟发展基于HEOM的DMFT方法和程序，并与DFT方法相结合，以研究实验关注的单分子磁体、过渡金属团簇等强关联材料的电子结构与性质。本项目拟发展的新方法与新程序，将为解释实验现象、推动实验进展提供新的途径。

中文关键词： 动力学平均场方法；量子耗散理论；级联运动方程组方法；强关联；单分子磁体

英文摘要： Quantum chemistry methods, such as the density functional theory (DFT) method, have been widely applied to investigate the electronic structures and properties of various chemical materials. However, it is difficult for conventional methods to accurately characterize the strong electron-electron interactions (strong correlation effect) in transition metal materials. The dynamic mean-field theory (DMFT) method allows for reasonable treatment of the electron correlation, and has been successfully applied to study the strong correlation effects in periodic solids. Moreover, the DMFT method for the research of molecular materials, such as single-molecular magnets and transition metal clusters, are still under development. Futhermore, the present implementation in the framework of DMFT is restricted to specific geometric structures and a certain temperature range. Therefore, it is desirable to develop a universal and efficient numerical approach,which is applicable to materials of all sizes and structures. In recent years, the applicant's research group has developed a hierarchical equations of motion (HEOM) approach based on quantum dissipation theory, which is capable of accurately characterizing the electronic structures and dynamic properties of systems surrounded by complex enviroment. This proposal focuses on t

英文关键词： dynamical mean-field theory；quantum dissipation theory；hierarchical equations of motion；strong correlation；single molecular magnet