interactions:tersoff
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tersoff [2013/08/07 16:06] – daniel | interactions:tersoff [2018/01/06 10:39] (current) – ↷ Page moved from tersoff to interactions:tersoff daniel | ||
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~~NOTOC~~ | ~~NOTOC~~ | ||
====== Tersoff Potentials ====== | ====== Tersoff Potentials ====== | ||
- | ---- | ||
- | |||
- | <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. | ||
- | </ | ||
---- | ---- | ||
- | The Tersoff potential< | + | The Tersoff potential((J. Tersoff, |
- | '' | + | 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 72: | Line 67: | ||
==== 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.1375884363.txt.gz · Last modified: 2013/08/07 16:06 by daniel