What is the unit of force in SiC structural optimization?

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SUMMARY

The unit of force in SiC structural optimization, as discussed, is expressed as 1x10^{-4} Ha/a_o, where Ha refers to Hartree and a_o denotes the Bohr radius. The conversion to eV/Å is necessary for practical applications in computational physics. The discussion clarifies that Ha is not a unit of area but rather relates to energy, specifically in the context of energy per unit length. The mention of lowercase "ha" as hectares is a humorous aside, emphasizing the importance of notation in scientific communication.

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  • Understanding of Hartree (Ha) as a unit of energy
  • Familiarity with Bohr radius (a_o) in quantum mechanics
  • Knowledge of force units in computational physics
  • Basic principles of structural optimization methods, particularly conjugate gradient methods
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  • Research the conversion of Hartree to electronvolts (eV)
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  • Learn about the implications of force units in molecular simulations
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Researchers in computational physics, materials scientists, and anyone involved in the simulation of nanostructures, particularly those working with SiC and related materials.

Richie9384
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I'm reading a paper on a simulation of graphene and carbon nanotube growth on SiC, in the paper they give a few computational details about the structural optimization of the SiC model using a conjugate gradient method and they state the maximal force component as
1x10^{-4}Ha/a_o

What is this unit? I'm assuming Ha per angstrom...but Ha seem to be a unit of area...I need to convert to eV/Angstrom
 
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I would have guessed that
Ha = Hartree https://en.wikipedia.org/wiki/Hartree
##a_0## = Bohr radius.

And that gives you energy per unit length, which is what you need.

(ETA: If it were lowercase "ha" would be "hectare" -- if that's what you were thinking. Angstrom is written like Å not ##a_0##)
 
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When I bought carpet for my house it came on a roll that covered 5 x 10-14 hectares per Ångstrom :wink:
 
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