“projector augmented wave”的概念、定义、翻译、参考文献-科学参考

projector augmented wave

Encyclopedia

理学计算与理论化学释
projector augmented wave投影缀加波
通过一组投影算符来实现全电子波函数与赝波函数之间的变换，使得可以通过对赝波函数的变分计算来得到全电子波函数的信息，而避免了通常赝势方法（包括模守恒赝势与超软赝势）中所必须引入的对芯层电子与价电子分离处理的线性化近似。是求解固体材料密度泛函理论科恩-沈方程较为常用的方法之一。

单词	projector augmented wave
释义	projector augmented wave Encyclopedia 理学计算与理论化学释 projector augmented wave投影缀加波通过一组投影算符来实现全电子波函数与赝波函数之间的变换，使得可以通过对赝波函数的变分计算来得到全电子波函数的信息，而避免了通常赝势方法（包括模守恒赝势与超软赝势）中所必须引入的对芯层电子与价电子分离处理的线性化近似。是求解固体材料密度泛函理论科恩-沈方程较为常用的方法之一。
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