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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...
专著信息
书名
Great Framework Variation of Polymers in the Manganese(Ⅱ) Maleate/a,a'-Diimine System: Syntheses,Structures, and Magneto-Structural Correlation,
语种
英文
撰写或编译
作者
C. Ma,C. Chen,Q. Liu,F. Chen,D. ...
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...