| Autor: |
Kawasaki, Airi, Anderson, James S. M. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-13, 13p |
| Abstrakt: |
It has been assumed that the negative divergence of all stress tensors in common use yields the same force. This work finds that this is untrue, and, in fact, can vary wildly. We demonstrate this for the hydrogen atom, the one-particle isotropic harmonic oscillator, and a particle in an infinite spherical well where the exact density, pair-density, and the first order reduced density matrix are known for ground and excited states without any approximation. The Ehrenfest stress-tensor is introduced as any stress-tensor whose negative divergence will yield the corresponding Ehrenfest force for the same system when the exact wave-function is utilized. Stress-tensors within the literature are examined to show those that are Ehrenfest stress-tensors. Those that differ are demonstrated by how they differ within an exact formulation. The proof that the negative divergence of an Ehrenfest stress-tensor yields the Ehrenfest force is summarized. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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