热化学
混合功能
离解(化学)
统计物理学
密度泛函理论
混合动力系统
物理
航程(航空)
热力学
材料科学
化学
计算化学
计算机科学
物理化学
机器学习
复合材料
作者
Jeng‐Da Chai,Martin Head‐Gordon
摘要
A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualitative failures of the commonly used hybrid density functionals in some “difficult problems,” such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybrid density functionals.
科研通智能强力驱动
Strongly Powered by AbleSci AI