{ "cells": [ { "cell_type": "markdown", "source": [ "# Gross-Pitaevskii equation with magnetism" ], "metadata": {} }, { "cell_type": "markdown", "source": [ "We solve the 2D Gross-Pitaevskii equation with a magnetic field.\n", "This is similar to the\n", "previous example (Gross-Pitaevskii equation in one dimension),\n", "but with an extra term for the magnetic field.\n", "We reproduce here the results of https://arxiv.org/pdf/1611.02045.pdf Fig. 10" ], "metadata": {} }, { "outputs": [], "cell_type": "code", "source": [ "using DFTK\n", "using StaticArrays\n", "using Plots" ], "metadata": {}, "execution_count": 1 }, { "cell_type": "markdown", "source": [ "Unit cell. Having one of the lattice vectors as zero means a 2D system" ], "metadata": {} }, { "outputs": [], "cell_type": "code", "source": [ "a = 15\n", "lattice = a .* [[1 0 0.]; [0 1 0]; [0 0 0]];" ], "metadata": {}, "execution_count": 2 }, { "cell_type": "markdown", "source": [ "Confining scalar potential, and magnetic vector potential" ], "metadata": {} }, { "outputs": [], "cell_type": "code", "source": [ "pot(x, y, z) = ((x - a/2)^2 + (y - a/2)^2)/2\n", "ω = .6\n", "Apot(x, y, z) = ω * @SVector [y - a/2, -(x - a/2), 0]\n", "Apot(X) = Apot(X...);" ], "metadata": {}, "execution_count": 3 }, { "cell_type": "markdown", "source": [ "Parameters" ], "metadata": {} }, { "outputs": [], "cell_type": "code", "source": [ "Ecut = 20 # Increase this for production\n", "η = 500\n", "C = η/2\n", "α = 2\n", "n_electrons = 1; # Increase this for fun" ], "metadata": {}, "execution_count": 4 }, { "cell_type": "markdown", "source": [ "Collect all the terms, build and run the model" ], "metadata": {} }, { "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Iter Function value Gradient norm \n", " 0 3.122979e+01 8.041349e+00\n", " * time: 0.0014331340789794922\n", " 1 2.962691e+01 5.194341e+00\n", " * time: 0.00603795051574707\n", " 2 2.182118e+01 6.600144e+00\n", " * time: 0.012025117874145508\n", " 3 1.563171e+01 4.917492e+00\n", " * time: 0.01752305030822754\n", " 4 1.186117e+01 2.149640e+00\n", " * time: 0.022284984588623047\n", " 5 1.137053e+01 2.929259e+00\n", " * time: 0.026194095611572266\n", " 6 1.053403e+01 1.750955e+00\n", " * time: 0.031018972396850586\n", " 7 9.747891e+00 1.552575e+00\n", " * time: 0.034928083419799805\n", " 8 9.090514e+00 1.679429e+00\n", " * time: 0.038886070251464844\n", " 9 8.779532e+00 1.127845e+00\n", " * time: 0.04311013221740723\n", " 10 8.582690e+00 9.808984e-01\n", " * time: 0.0481419563293457\n", " 11 8.381509e+00 8.715960e-01\n", " * time: 0.052304983139038086\n", " 12 8.223375e+00 6.743384e-01\n", " * time: 0.05624508857727051\n", " 13 8.197315e+00 8.439144e-01\n", " * time: 0.05989503860473633\n", " 14 8.139930e+00 7.023806e-01\n", " * time: 0.06377601623535156\n", " 15 8.074470e+00 6.752596e-01\n", " * time: 0.09373712539672852\n", " 16 8.036873e+00 5.538479e-01\n", " * time: 0.09615302085876465\n", " 17 7.995625e+00 5.610557e-01\n", " * time: 0.0984959602355957\n", " 18 7.942597e+00 4.213812e-01\n", " * time: 0.10098791122436523\n", " 19 7.923442e+00 8.019301e-01\n", " * time: 0.10300397872924805\n", " 20 7.907011e+00 8.261580e-01\n", " * time: 0.10527896881103516\n", " 21 7.870397e+00 4.219163e-01\n", " * time: 0.10834407806396484\n", " 22 7.855176e+00 5.505108e-01\n", " * time: 0.11079597473144531\n", " 23 7.815045e+00 4.594445e-01\n", " * time: 0.11294412612915039\n", " 24 7.799625e+00 4.662650e-01\n", " * time: 0.1157069206237793\n", " 25 7.777751e+00 3.029118e-01\n", " * time: 0.11850595474243164\n", " 26 7.756934e+00 3.360724e-01\n", " * time: 0.12151503562927246\n", " 27 7.749661e+00 3.981501e-01\n", " * time: 0.12383699417114258\n", " 28 7.748521e+00 3.674228e-01\n", " * time: 0.12640595436096191\n", " 29 7.743930e+00 4.164525e-01\n", " * time: 0.12885308265686035\n", " 30 7.724561e+00 2.842537e-01\n", " * time: 0.1319410800933838\n", " 31 7.721135e+00 5.095137e-01\n", " * time: 0.13440299034118652\n", " 32 7.708546e+00 4.804166e-01\n", " * time: 0.13692307472229004\n", " 33 7.691247e+00 2.350169e-01\n", " * time: 0.13994407653808594\n", " 34 7.682490e+00 3.041951e-01\n", " * time: 0.14243292808532715\n", " 35 7.679673e+00 2.418369e-01\n", " * time: 0.14464807510375977\n", " 36 7.674242e+00 1.786314e-01\n", " * time: 0.14735102653503418\n", " 37 7.664293e+00 1.583925e-01\n", " * time: 0.1502389907836914\n", " 38 7.661325e+00 2.861231e-01\n", " * time: 0.15380597114562988\n", " 39 7.652962e+00 2.294544e-01\n", " * time: 0.1591949462890625\n", " 40 7.647011e+00 1.843652e-01\n", " * time: 0.16402602195739746\n", " 41 7.640637e+00 1.971624e-01\n", " * 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7.622416e+00 3.661848e-02\n", " * time: 0.22653603553771973\n", " 57 7.621963e+00 7.270198e-02\n", " * time: 0.22852802276611328\n", " 58 7.621737e+00 8.689250e-02\n", " * time: 0.23093008995056152\n", " 59 7.621224e+00 5.613937e-02\n", " * time: 0.23328304290771484\n", " 60 7.620919e+00 6.026545e-02\n", " * time: 0.2357640266418457\n", " 61 7.620240e+00 5.781363e-02\n", " * time: 0.23807501792907715\n", " 62 7.619508e+00 4.033903e-02\n", " * time: 0.24078893661499023\n", " 63 7.619377e+00 6.979910e-02\n", " * time: 0.24297404289245605\n", " 64 7.618908e+00 6.716091e-02\n", " * time: 0.24570703506469727\n", " 65 7.618355e+00 3.383349e-02\n", " * time: 0.24873113632202148\n", " 66 7.617652e+00 3.791594e-02\n", " * time: 0.251068115234375\n", " 67 7.617143e+00 4.593312e-02\n", " * time: 0.253277063369751\n", " 68 7.616893e+00 8.083180e-02\n", " * time: 0.255648136138916\n", " 69 7.616190e+00 4.484075e-02\n", " * time: 0.2586350440979004\n", " 70 7.616032e+00 7.532133e-02\n", " * time: 0.2624959945678711\n", " 71 7.615566e+00 4.377557e-02\n", " * time: 0.2677431106567383\n", " 72 7.615047e+00 5.773214e-02\n", " * time: 0.27170705795288086\n", " 73 7.614853e+00 5.599879e-02\n", " * time: 0.275130033493042\n", " 74 7.614841e+00 7.548428e-02\n", " * time: 0.27919602394104004\n", " 75 7.614441e+00 7.990188e-02\n", " * time: 0.28328704833984375\n", " 76 7.614056e+00 7.432898e-02\n", " * time: 0.2869751453399658\n", " 77 7.613328e+00 6.679307e-02\n", " * time: 0.29041504859924316\n", " 78 7.612781e+00 5.976445e-02\n", " * time: 0.30577611923217773\n", " 79 7.612486e+00 5.926440e-02\n", " * time: 0.3080129623413086\n", " 80 7.612055e+00 6.092114e-02\n", " * time: 0.31112003326416016\n", " 81 7.611601e+00 4.362699e-02\n", " * time: 0.3140439987182617\n", " 82 7.611309e+00 3.585826e-02\n", " * time: 0.31603407859802246\n", " 83 7.610903e+00 5.130359e-02\n", " * time: 0.31803107261657715\n", " 84 7.610518e+00 3.544783e-02\n", " * time: 0.3205270767211914\n", " 85 7.610339e+00 3.879526e-02\n", " * time: 0.3227670192718506\n", " 86 7.609995e+00 3.580910e-02\n", " * time: 0.325747013092041\n", " 87 7.609913e+00 7.756345e-02\n", " * time: 0.3281710147857666\n", " 88 7.609824e+00 5.500128e-02\n", " * time: 0.3305840492248535\n", " 89 7.609462e+00 5.539547e-02\n", " * time: 0.33307504653930664\n", " 90 7.609008e+00 5.098483e-02\n", " * time: 0.3355889320373535\n", " 91 7.608538e+00 3.716341e-02\n", " * time: 0.33866405487060547\n", " 92 7.608480e+00 5.906393e-02\n", " * time: 0.3411281108856201\n", " 93 7.608180e+00 4.713079e-02\n", " * time: 0.3442881107330322\n", " 94 7.607972e+00 5.505148e-02\n", " * time: 0.3466460704803467\n", " 95 7.607676e+00 5.182515e-02\n", " * time: 0.3488340377807617\n", " 96 7.607194e+00 3.502500e-02\n", " * time: 0.35094308853149414\n", " 97 7.607184e+00 5.021192e-02\n", " * time: 0.35303807258605957\n", " 98 7.606871e+00 5.456627e-02\n", " * time: 0.3560910224914551\n", " 99 7.606568e+00 3.041682e-02\n", " * time: 0.3591940402984619\n", " 100 7.606377e+00 5.002653e-02\n", " * time: 0.3623509407043457\n", " 101 7.606121e+00 3.774674e-02\n", " * time: 0.3657550811767578\n", " 102 7.606108e+00 5.366885e-02\n", " * time: 0.3691270351409912\n", " 103 7.605826e+00 3.891657e-02\n", " * time: 0.3742949962615967\n", " 104 7.605723e+00 4.869222e-02\n", " * time: 0.37764906883239746\n", " 105 7.605583e+00 7.508928e-02\n", " * time: 0.38048505783081055\n", " 106 7.605452e+00 5.287392e-02\n", " * time: 0.3834221363067627\n", " 107 7.605135e+00 3.823169e-02\n", " * time: 0.38662004470825195\n", " 108 7.604837e+00 2.049159e-02\n", " * time: 0.39923095703125\n", " 109 7.604801e+00 5.590117e-02\n", " * time: 0.4014449119567871\n", " 110 7.604780e+00 4.867948e-02\n", " * time: 0.40383100509643555\n", " 111 7.604596e+00 4.126217e-02\n", " * time: 0.40619611740112305\n", " 112 7.604281e+00 4.214552e-02\n", " * time: 0.4082491397857666\n", " 113 7.604201e+00 5.422412e-02\n", " * time: 0.4102311134338379\n", " 114 7.604004e+00 6.177909e-02\n", " * time: 0.4121971130371094\n", " 115 7.603796e+00 6.492113e-02\n", " * time: 0.4141850471496582\n", " 116 7.603532e+00 4.775545e-02\n", " * time: 0.416748046875\n", " 117 7.603377e+00 5.655964e-02\n", " * time: 0.41919398307800293\n", " 118 7.603273e+00 5.289166e-02\n", " * time: 0.4216439723968506\n", " 119 7.603077e+00 5.213989e-02\n", " * time: 0.4237360954284668\n", " 120 7.603010e+00 6.035143e-02\n", " * time: 0.42572808265686035\n", " 121 7.602684e+00 4.559793e-02\n", " * time: 0.42824792861938477\n", " 122 7.602468e+00 4.612345e-02\n", " * time: 0.4308459758758545\n", " 123 7.602223e+00 4.130215e-02\n", " * time: 0.4330711364746094\n", " 124 7.601883e+00 4.218979e-02\n", " * time: 0.43625593185424805\n", " 125 7.601691e+00 2.352147e-02\n", " * time: 0.4395010471343994\n", " 126 7.601578e+00 2.887224e-02\n", " * time: 0.4419851303100586\n", " 127 7.601397e+00 2.530797e-02\n", " * time: 0.44446301460266113\n", " 128 7.601246e+00 2.756150e-02\n", " * 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time: 1.8675010204315186\n", " 593 7.592301e+00 2.675558e-04\n", " * time: 1.8700709342956543\n", " 594 7.592301e+00 3.526317e-04\n", " * time: 1.872736930847168\n", " 595 7.592301e+00 6.571966e-04\n", " * time: 1.8755300045013428\n", " 596 7.592301e+00 5.496870e-04\n", " * time: 1.8781640529632568\n", " 597 7.592301e+00 4.318822e-04\n", " * time: 1.8807640075683594\n", " 598 7.592301e+00 3.808529e-04\n", " * time: 1.8834640979766846\n" ] }, { "output_type": "execute_result", "data": { "text/plain": "Plot{Plots.GRBackend() n=1}", "image/png": 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n_electrons=n_electrons,\n", " terms=terms, spin_polarization=:spinless) # \"spinless electrons\"\n", "basis = PlaneWaveBasis(model, Ecut, kgrid=(1, 1, 1))\n", "scfres = direct_minimization(basis, tol=1e-5) # Reduce tol for production\n", "heatmap(scfres.ρ.real[:, :, 1], c=:blues)" ], "metadata": {}, "execution_count": 5 } ], "nbformat_minor": 3, "metadata": { "language_info": { "file_extension": ".jl", "mimetype": "application/julia", "name": "julia", "version": "1.5.3" }, "kernelspec": { "name": "julia-1.5", "display_name": "Julia 1.5.3", "language": "julia" } }, "nbformat": 4 }