tsse units

Python framework for working with atomic configurations, potentials, and algorithms.

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ryeterrell
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Joined: Fri Jun 27, 2008 8:49 pm

tsse units

Post by ryeterrell » Wed Jul 23, 2008 4:41 pm

There should be a list of standard tsse units...

Code: Select all

energy:          eV?
distance:        A?
time:            femtoseconds?
mass:            amu?
force:           ?
Please edit this post and make the appropriate changes.

graeme
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Re: tsse units

Post by graeme » Wed Jul 23, 2008 6:13 pm

How about:

energy: eV
distance: A
time: 10.18 fs (it is a good exercise to derive this value since it is determined from the other units)
mass: amu
force: eV/Ang

Although we may have a convention, we may have some potentials for which reduced units are more appropriate, such as Lennard-Jones. Here, one typically uses the well depth as the energy scale and the bond length as the distance. But we can keep our convention and just remember that for that kind of potential, we need to drop the units.

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