diff --git a/TS_02/run.ipynb b/TS_02/run.ipynb index 5380c60..2d56ac8 100644 --- a/TS_02/run.ipynb +++ b/TS_02/run.ipynb @@ -18,7 +18,7 @@ "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", @@ -142,7 +142,7 @@ "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?" ] }, { @@ -200,7 +200,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.3" + "version": "3.8.5" } }, "nbformat": 4,