英语翻译For r< rc,one may alter the all-electron wave function as one wishes,within certain limitations,and retain the chemical accuracy of the problem.For computational simplicity,we take the wave function in this region to besmooth and nodeless
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英语翻译For r< rc,one may alter the all-electron wave function as one wishes,within certain limitations,and retain the chemical accuracy of the problem.For computational simplicity,we take the wave function in this region to besmooth and nodeless
英语翻译
For r< rc,one may alter the all-electron wave function as one wishes,
within certain limitations,and retain the chemical accuracy of the problem.
For computational simplicity,we take the wave function in this region to be
smooth and nodeless.Another very important criterion is mandated.Namely,
the integral of the pseudocharge density,i.e.,square of the wave function
|φp(r)|2,within the core should be equal to the integral of the all-electron
charge density.Without this condition,the pseudo-wave function can differ by
a scaling factor from the all-electron wave function,that is,φp(r)=C×ψAE(r)
for r >rc where the constant,C,may differ from unity.Since we expect the
chemical bonding of an atom to be highly dependent on the tails of the valence
wave functions,it is imperative that the normalized pseudo wave function be
identical to the all-electron wave functions.The criterion by which one insures
C = 1 is called norm conserving [2].
英语翻译For r< rc,one may alter the all-electron wave function as one wishes,within certain limitations,and retain the chemical accuracy of the problem.For computational simplicity,we take the wave function in this region to besmooth and nodeless
对r钢筋混凝土其中常数,c,可能与团结.由于我们预期
一个原子的化学键是高度依赖于价的尾巴
波函数,是非常重要的波函数归被伪
相同的全电子波函数.该标准是一承保
ç=1称为模方守恒[2].