interactions:tersoff
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tersoff [2013/08/07 15:47] – created daniel | tersoff [2013/08/15 15:14] – add imd and lammps daniel | ||
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~~NOTOC~~ | ~~NOTOC~~ | ||
====== Tersoff Potentials ====== | ====== Tersoff Potentials ====== | ||
+ | ---- | ||
- | The Tersoff potential<sup>1</sup> is available when //potfit// is compiled with the | + | <WRAP round alert> |
- | '' | + | Tersoff potentials are currently only available in the manybody branch of the git repository! |
+ | They are not part of the latest release package. | ||
+ | </WRAP> | ||
+ | |||
+ | ---- | ||
+ | |||
+ | The Tersoff potential((J. Tersoff, //Phys. Rev. B// **39**, 5566 (1989) )) | ||
+ | is available when //potfit// is compiled with the '' | ||
+ | the '' | ||
===== Basic Theory ===== | ===== Basic Theory ===== | ||
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The total potential energy is defined as | The total potential energy is defined as | ||
- | $$E_{\text{total}}=\frac{1}{2}\sum_{i, | + | $$E_{\text{total}}= |
\frac{1}{2}\sum_{i, | \frac{1}{2}\sum_{i, | ||
e^{-\mu_{ij}r_{ij}}\right)$$ | e^{-\mu_{ij}r_{ij}}\right)$$ | ||
Line 64: | Line 73: | ||
==== IMD output ==== | ==== IMD output ==== | ||
+ | |||
+ | An analytic IMD potential which can be used with the '' | ||
+ | This file, however, may not be used as a potential file for IMD. Instead, its contents need to be copied | ||
+ | INTO the IMD parameter file. | ||
==== LAMMPS output ==== | ==== LAMMPS output ==== | ||
- | ----- | + | The potential can also be written in LAMMPS format. The name of the output file is '' |
- | 1. J. Tersoff, //Phys. Rev. B// **39**, 5566 (1989) |
interactions/tersoff.txt · Last modified: 2018/01/06 10:39 by daniel