A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF)
نویسندگان
چکیده
منابع مشابه
A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF).
In the preceding paper, we presented an analytic reformulation of the Phillips-Kleinman (PK) pseudopotential theory. In the PK theory, the number of explicitly treated electronic degrees of freedom in a multielectron problem is reduced by forcing the wave functions of the few electrons of interest (the valence electrons) to be orthogonal to those of the remaining electrons (the core electrons);...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2006
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2218835