从头算
建设性的
密度泛函理论
计算机科学
范围(计算机科学)
财产(哲学)
电子结构
统计物理学
量子
领域(数学)
分子
工作(物理)
量子化学
计算化学
物理
化学
数学
量子力学
过程(计算)
哲学
操作系统
认识论
程序设计语言
纯数学
作者
Shitai Guo,Jian Liu,Wen Qian,Weihua Zhu,Chaoyang Zhang
标识
DOI:10.1016/j.enmf.2021.10.004
摘要
As a necessary tool for understanding, prediction, and design (especially on a microscopic scale), Quantum chemical (QC) methods have a profound impact on the field of energetic materials (EMs). This study focuses upon the QC methods applicable to energetic molecules and their related applications. They generally include the Hartree-Fock method, semi-empirical QC methods, density functional theory (DFT), and high-accuracy ab initio methods. This study includes a detailed discussion about the application scope and accuracy of the descriptions of the geometric structure, electronic structure, thermodynamic property, and reactivity of energetic molecules. Additionally, this study stresses machine learning combined with DFT calculations that becomes increasingly popular as an important way to establish models for accurate property predictions. This work is expected to be instructive and constructive for the use of QC methods in EM study.
科研通智能强力驱动
Strongly Powered by AbleSci AI