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Beijing four-component density functional

Another four-component fully relativistic DFT program is the Beijing density functional (BDF) method [71]. Four-component numerical atomic spinors obtained by finite-difference atomic calculations are used for cores,... [Pg.44]

Some other versions of the DFT method like the Beijing Density Functional method (BDF) (see the chapter of C. van Wuellen in this issue) were also used for small compounds of the heaviest elements like 111 and 114 [115-117]. There, four-component numerical atomic spinors obtained by finite-difference atomic calculations are used for cores, while basis sets for valence spinors are a combination of numerical atomic spinors and kinetically balanced Slater-type functions. The non-relativistic GGA for F is used there. [Pg.18]


See other pages where Beijing four-component density functional is mentioned: [Pg.109]    [Pg.698]    [Pg.228]    [Pg.109]    [Pg.698]    [Pg.228]   


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Beijing four-component density functional program

Density component

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