interactions:tersoff
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tersoff [2013/08/07 15:47] – created daniel | interactions:tersoff [2018/01/06 10:39] (current) – ↷ Page moved from tersoff to interactions:tersoff daniel | ||
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====== Tersoff Potentials ====== | ====== Tersoff Potentials ====== | ||
- | 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)$$ | e^{-\mu_{ij}r_{ij}}\right)$$ | ||
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==== 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.1375883235.txt.gz · Last modified: 2013/08/07 15:47 by daniel