搜索结果: 1-3 共查到“知识库 化学 Framework”相关记录3条 . 查询时间(0.065 秒)
FEAST fundamental framework for electronic structure calculations
fundamental framework electronic structure calculations
2011/9/14
In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations.Here, F...
A unified framework for quantum activated rate processes. II. The nonadiabatic limit
A unified framework quantum activated rate The non adiabatic limit
2014/9/24
A recently proposed unified theoretical framework for quantum activated rate constants is further developed and explored. The case of electronically nonadiabatic rate processes is considered, and the ...
A unified framework for quantum activated rate processes. I. General theory
A unified framework quantum activated rate processes General theory
2014/9/24
It is shown that several existing quantum reaction rate theories can be unified around a single mathematical framework. These theories include the high temperature parabolic barrier approximation, the...