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mnt: updated TS_02
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zerothi committed Apr 28, 2021
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"source": [
"First TranSiesta bias example.\n",
"\n",
"In this example we will take the system from [TS 1](../TS_01/run.ipynb) and perform bias calculations on it. Note, however, that applying a bias to a *pristine* bulk system is non-physical and should thus **NEVER** be done. TranSiesta will *not* warn you about this and will happily calculate the non-equilibrium density for any bulk system with an applied bias. This is an ***extremely*** important point and once complete with this example you should carefully think through why this is the case.\n",
"In this example we will take the system from [TS 1](../TS_01/run.ipynb) and perform bias calculations on it. Note, however, that applying a bias to a *pristine* bulk system is non-physical and we recommend *NEVER* doing this. TranSiesta will *not* warn you about this and will happily calculate the non-equilibrium density for any bulk system with an applied bias. This is an ***extremely*** important point and once complete with this example you should carefully think through why this is the case.\n",
"\n",
"Bias calculations are very heavy because of a full DFT+NEGF calculation *per bias-point*.\n",
"\n",
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"cell_type": "markdown",
"metadata": {},
"source": [
"**TIME**: A remark on this exercise. Think why applying a bias to a bulk system is wrong. If you can't immediately figure this out, try and create a longer system by replacing `device = elec.tile(3, axis=0)` with, say: `device = elec.tile(6, axis=0)` and redo the calculation for a given bias. Then compare the potential profiles."
"**TIME**: A remark on this exercise. Think why applying a bias to a bulk system is wrong. If you can't immediately figure this out, try and create a longer system by replacing `device = elec.tile(3, axis=0)` with, say: `device = elec.tile(6, axis=0)` and redo the calculation for a given bias. Then compare the potential profiles. Furthermore, try and imagine a physical device with potential profile you create? Would it be possible?"
]
},
{
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