[交流] 【求助】使用VASP如何计算Hellmann–Feynman力

Originally posted by leigao at 2009-6-24 08:09:
VASP计算出来的力好像就是Hellmann–Feynman force
eV/Angst可以换算成力

关于力我也有类似的问题

Originally posted by wangle_xq at 2009-6-23 23:08:
rt
我自己现在还不知道什么是Hellmann–Feynman force，很多文献中提到，
the forces acting on the ions are calculated from ab-initio using a self-consistent electronic density and Hellmann-Feynman fo ...

Originally posted by stractor at 2009-6-25 22:43:

Hellmann–Feynman force在量子力学的教程都有介绍，力就是能量对位移的一次微分的负值，即 F=-delta V, delta是倒三角的梯度算符，所以力的单位有ev/A.

[ Last edited by stractor on 2009-6-25 at 22:44  ...