(* Content-type: application/mathematica *) (*** Wolfram Notebook File ***) (* http://www.wolfram.com/nb *) (* CreatedBy='Mathematica 6.0' *) (*CacheID: 234*) (* Internal cache information: NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 145, 7] NotebookDataLength[ 111368, 2401] NotebookOptionsPosition[ 107758, 2289] NotebookOutlinePosition[ 108147, 2306] CellTagsIndexPosition[ 108104, 2303] WindowFrame->Normal ContainsDynamic->False*) (* Beginning of Notebook Content *) Notebook[{ Cell[CellGroupData[{ Cell["Quantum Wells -- An Eigenvalue Problem", "Title", FontSize->24], Cell[CellGroupData[{ Cell["Introduction", "Section", FontSize->18], Cell["\<\ This notebook follows the lines of the previous notebook on the rectangular \ well. In units where \[HBar] = m = 1 (where m is the mass of the particle), \ Schrodinger's equation is \ \>", "Text", CellChangeTimes->{{3.515952094265202*^9, 3.515952135022408*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{ FractionBox[ RowBox[{ SuperscriptBox["d", "2"], "\[Psi]"}], RowBox[{"d", " ", SuperscriptBox["x", "2"]}]], " ", "+", " ", RowBox[{"2", " ", RowBox[{"(", RowBox[{"E", " ", "-", " ", RowBox[{"V", RowBox[{"(", "x", ")"}]}]}], ")"}], " ", "\[Psi]"}]}], " ", "=", " ", "0"}]], "DisplayFormula", FontSize->18], Cell["\<\ We will find the lowest energy level and corresponding wavefunction for each \ parity. We take the potential\ \>", "Text", CellChangeTimes->{ 3.5152915000182333`*^9, {3.515292665302621*^9, 3.5152926664929*^9}, { 3.515952194536478*^9, 3.515952213912223*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ StyleBox[ RowBox[{"V", RowBox[{"(", "x", ")"}]}], "DisplayFormula"], StyleBox[" ", "DisplayFormula"], StyleBox["=", "DisplayFormula"], StyleBox[" ", "DisplayFormula"], RowBox[{ StyleBox[ RowBox[{"-", "3"}], "DisplayFormula"], SuperscriptBox[ StyleBox["sech", "DisplayFormula"], "2"], RowBox[{"(", StyleBox["x", "DisplayFormula"], StyleBox[")", "DisplayFormula"]}]}]}]], "DisplayFormula", FontSize->18], Cell[TextData[{ "because, as shown in some of the more advanced texts, one can solve ", StyleBox["exactly", FontSlant->"Italic"], " for the bound states. \n\nThe potential is an even function of x and so \ the eigenstates are either even or odd functions of x, \[Psi](x) = \ \[PlusMinus]\[Psi](-x). The sign, +1 or -1, is called the parity of the \ state. It is shown in the textbooks on quantum mechanics that (i) the \ ground state is symmetric \[Psi](x) = \[Psi](-x) and has no zeroes (nodes), \ (ii) the first excited state is odd and has one node, and (iii) for each \ higher energy eigenvalue the the number of nodes increases by oneand the \ parity alternates. \n\nThe method we will use requires that V(x) = 0 for |x| \ > L/2. Now our V(x) is never quite zero but it is very close to zero for |x| \ > 5. Hence we take L=10. 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", "We will adjust the energy so that either the derivative of \[Psi] vanishes \ at x=0 (for even eigenfunctions) or \[Psi] vanishes (for odd eigenfunctions). \ This value for the energy will be an eigenvalue. Since the energy will be \ determined by a boundary condition at x = 0 we only need to integrate from x \ = -L/2 up to x = 0." }], "Text", CellChangeTimes->{{3.515288301932068*^9, 3.515288305961198*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"wavefunc2", "[", "energy_", "]"}], " ", ":=", " ", RowBox[{"(", RowBox[{ RowBox[{"en", " ", "=", " ", "energy"}], ";", " ", RowBox[{"NDSolve", "[", RowBox[{ RowBox[{"{", " ", RowBox[{ RowBox[{ RowBox[{"eqn", "[", "energy", "]"}], " ", "==", " ", "0"}], ",", " ", RowBox[{ RowBox[{"\[Psi]2", "[", RowBox[{ RowBox[{"-", "L"}], "/", "2"}], "]"}], " ", "==", " ", RowBox[{"\[Psi]1", "[", RowBox[{ RowBox[{"-", "L"}], "/", "2"}], "]"}]}], ",", " ", "\n", "\t\t\t\t\t", RowBox[{ RowBox[{ RowBox[{"\[Psi]2", "'"}], "[", RowBox[{ RowBox[{"-", "L"}], "/", "2"}], "]"}], " ", "==", " ", RowBox[{ RowBox[{"\[Psi]1", "'"}], "[", RowBox[{ RowBox[{"-", "L"}], "/", "2"}], "]"}]}]}], "}"}], ",", " ", "\n", "\t\t", "\[Psi]2", ",", " ", RowBox[{"{", RowBox[{"x", ",", " ", RowBox[{ RowBox[{"-", "L"}], "/", "2"}], ",", " ", "0"}], "}"}]}], " ", "]"}]}], ")"}]}]], "Input", CellChangeTimes->{{3.515287686245764*^9, 3.515287686784397*^9}, { 3.515287786346424*^9, 3.515287847561393*^9}, {3.515288004819525*^9, 3.515288005436336*^9}, {3.515288147531761*^9, 3.515288149824769*^9}, { 3.5152887081438923`*^9, 3.5152887099978037`*^9}}, FontSize->18], Cell["\<\ \"wavefunc2[en_]\" is given as a replacement rule in the form \"{{\[Psi]2\ \[Rule]InterpolatingFunction[{{-0.5,0.5}},\"<>\"]}}\". In order to directly \ access the wavefunction in region 2 we define a function sol2[x, en], which \ applies the replacement rule, removing one of the sets of curly brackets, \ i.e. \ \>", "Text", CellChangeTimes->{{3.515288345858032*^9, 3.515288368921755*^9}, 3.5152884229796762`*^9}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"sol2", "[", RowBox[{ RowBox[{"x_", "?", "NumericQ"}], ",", " ", RowBox[{"en_", "?", "NumericQ"}]}], "]"}], " ", ":=", " ", RowBox[{ RowBox[{"\[Psi]2", "[", "x", "]"}], " ", "/.", " ", RowBox[{ RowBox[{"wavefunc2", "[", "en", "]"}], "[", RowBox[{"[", "1", "]"}], "]"}]}]}]], "Input", CellChangeTimes->{{3.515287862879767*^9, 3.515287873160363*^9}}, FontSize->18], Cell["We also do the same for the derivative of the wavefunction", "Text", FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"sol2prime", "[", RowBox[{ RowBox[{"x_", "?", "NumericQ"}], ",", RowBox[{"en_", "?", "NumericQ"}]}], "]"}], ":=", RowBox[{ RowBox[{ RowBox[{"\[Psi]2", "'"}], "[", "x", "]"}], "/.", RowBox[{ RowBox[{"wavefunc2", "[", "en", "]"}], "[", RowBox[{"[", "1", "]"}], "]"}]}]}]], "Input", CellChangeTimes->{{3.515287883535963*^9, 3.515287900663769*^9}}, FontSize->18] }, Open ]], Cell[CellGroupData[{ Cell["Even Parity Solution", "Section", FontSize->18], Cell["\<\ We are now in a position to start calculating. First of all we look for an \ even eigenfuction by making the amplitudes of the wavefunction in regions 1 \ and 3 equal:\ \>", "Text", FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"A", "=", " ", "B"}], ";"}]], "Input", FontSize->18], Cell["\<\ We require that the derivative of the wavefunction vanishes at x = 0. We give \ two initial starting guesses \ \>", "Text", CellChangeTimes->{{3.515288528062282*^9, 3.51528854971454*^9}}, FontSize->18], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{"evalue", "=", RowBox[{"energy", " ", "/.", " ", RowBox[{"FindRoot", "[", RowBox[{ RowBox[{"sol2prime", "[", RowBox[{"0", ",", "energy"}], "]"}], ",", RowBox[{"{", RowBox[{"energy", ",", RowBox[{"-", "5"}], ",", " ", RowBox[{"-", "1"}]}], "}"}]}], "]"}]}]}]], "Input", CellChangeTimes->{{3.515287918498456*^9, 3.515287931928337*^9}, { 3.515288213716954*^9, 3.51528821400208*^9}}, FontSize->18], Cell[BoxData[ RowBox[{"-", "1.9999999213504671`"}]], "Output", CellChangeTimes->{{3.515287935477298*^9, 3.515287943227466*^9}, { 3.515288017543798*^9, 3.5152880268034897`*^9}, 3.51528816434536*^9, 3.5152882146856337`*^9, {3.51528871891269*^9, 3.5152887278984528`*^9}, 3.515288799940755*^9, 3.515288977069913*^9, {3.5152892870321693`*^9, 3.5152893008544064`*^9}, 3.515289343199704*^9, 3.515289397577077*^9, 3.5152895352005377`*^9, {3.5152895713580647`*^9, 3.515289592018188*^9}, { 3.5152896300506353`*^9, 3.515289654477655*^9}, {3.515289707125351*^9, 3.5152897734755583`*^9}, 3.515289921021686*^9, 3.5152899569773703`*^9, 3.515290047475088*^9, 3.5152903450880632`*^9, 3.515290409650107*^9, 3.515290461724028*^9, 3.515290548964381*^9, 3.51529218150047*^9, 3.515292355322901*^9, 3.5152924144243393`*^9, 3.515292450211133*^9, { 3.51529251054919*^9, 3.515292537071249*^9}, 3.515952243244391*^9}, FontSize->18] }, Open ]], Cell["\<\ This result agrees with the exact value which is -2. This state is actually \ the only even parity bound state.\ \>", "Text", CellChangeTimes->{{3.515291577528654*^9, 3.515291579414377*^9}, { 3.51529261453379*^9, 3.5152926531645308`*^9}, {3.515293434174983*^9, 3.515293441952715*^9}}, FontSize->18], Cell["\<\ Now we want the eigenfunction coresponding to our eigenvalue. Since we now \ have the eigenvalue, we do not want to keep recalculating the wavefunction \ so we define a function \"efunc2\" with immediate assignment, where we input \ the eigenvalue for the energy\ \>", "Text", CellChangeTimes->{{3.515289120842795*^9, 3.515289121598946*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{ RowBox[{"efunc2", "[", "x_", "]"}], "=", RowBox[{ RowBox[{"\[Psi]2", "[", "x", "]"}], "/.", RowBox[{ RowBox[{"wavefunc2", "[", "evalue", "]"}], "[", RowBox[{"[", "1", "]"}], "]"}]}]}], ";"}]], "Input", CellChangeTimes->{{3.515288766936583*^9, 3.515288786973569*^9}}, FontSize->18], Cell[TextData[{ "We have now obtained the wavefunction in all three regions, so let's \ collect these into a single function \[Psi] [x_] , which can then easily be \ plotted. Remember that we only computed ", StyleBox["efunc2 [x]", FontWeight->"Bold"], " for ", "-L/2 \[LessEqual] x < 0, and so we also have to specify it for 0 \ \[LessEqual] x \[LessEqual] L/2, noting that the eigenfunction is even):" }], "Text", CellChangeTimes->{{3.515289084489699*^9, 3.515289085934986*^9}, { 3.515289138111197*^9, 3.515289176626296*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"\[Psi]", " ", "[", "x_", "]"}], " ", ":=", " ", RowBox[{ RowBox[{"efunc2", " ", "[", "x", "]"}], " ", "/;", RowBox[{ RowBox[{ RowBox[{"-", "L"}], "/", "2"}], " ", "\[LessEqual]", " ", "x", " ", "\[LessEqual]", " ", "0"}]}]}]], "Input", CellChangeTimes->{{3.515289191568657*^9, 3.515289211120378*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"\[Psi]", " ", "[", "x_", "]"}], " ", ":=", " ", RowBox[{ RowBox[{"efunc2", " ", "[", RowBox[{"-", "x"}], "]"}], " ", "/;", RowBox[{"0", " ", "\[LessEqual]", " ", "x", " ", "\[LessEqual]", " ", RowBox[{"L", "/", "2"}]}]}]}]], "Input", CellChangeTimes->{{3.515289191568657*^9, 3.515289249890415*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"\[Psi]", " ", "[", "x_", "]"}], " ", ":=", " ", RowBox[{ RowBox[{"\[Psi]1", "[", "x", "]"}], " ", "/;", " ", RowBox[{"x", " ", "<", " ", RowBox[{ RowBox[{"-", "L"}], "/", "2"}]}]}]}]], "Input", CellChangeTimes->{{3.515288845069736*^9, 3.515288847255918*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"\[Psi]", " ", "[", "x_", "]"}], " ", ":=", " ", RowBox[{ RowBox[{"\[Psi]3", "[", "x", "]"}], "/;", " ", RowBox[{"x", " ", ">", " ", RowBox[{"L", "/", "2"}]}]}]}]], "Input", CellChangeTimes->{{3.5152888502935762`*^9, 3.51528885401727*^9}}, FontSize->18], Cell["We first normalize the wavefunction:", "Text", FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"normconst", " ", "=", " ", RowBox[{"Sqrt", "[", " ", RowBox[{"NIntegrate", " ", "[", " ", RowBox[{ RowBox[{ RowBox[{"\[Psi]", "[", "x", "]"}], "^", "2"}], ",", " ", RowBox[{"{", RowBox[{"x", ",", " ", RowBox[{"-", "Infinity"}], ",", " ", "Infinity"}], "}"}]}], " ", "]"}], " ", "]"}]}], ";"}]], "Input", CellChangeTimes->{3.515288964625702*^9, 3.515289295758086*^9}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"\[Psi]norm", "[", "x_", "]"}], " ", ":=", " ", RowBox[{ RowBox[{"\[Psi]", "[", "x", "]"}], " ", "/", " ", "normconst"}]}]], "Input",\ FontSize->18], Cell["\<\ and then plot it. We first define the plot for \[Psi]norm (but do not yet \ display it because of thesemicolon after the comand). Then we add the labels \ with the \"Show[Graphics[... ]]\" command. This looks a bit complicated but \ has the advantage that the current values of the well depth and width, and \ the eigenvalue are automatically printed without needing to modify this \ command each time.\ \>", "Text", CellChangeTimes->{{3.515288906265129*^9, 3.5152889204301357`*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"fig", " ", "=", " ", RowBox[{"Plot", "[", RowBox[{ RowBox[{"\[Psi]norm", "[", "x", "]"}], ",", " ", RowBox[{"{", RowBox[{"x", ",", " ", RowBox[{ RowBox[{"-", "0.55"}], "L"}], ",", " ", RowBox[{"0.55", "L"}]}], "}"}], ",", " ", RowBox[{"AxesLabel", " ", "->", " ", RowBox[{"{", RowBox[{"\"\\"", ",", " ", "\"\<\[Psi]\>\""}], "}"}]}], ",", " ", RowBox[{"PlotStyle", " ", "\[Rule]", " ", RowBox[{"{", RowBox[{"Red", ",", " ", RowBox[{"AbsoluteThickness", "[", "2", "]"}]}], "}"}]}]}], " ", "]"}]}], ";"}]], "Input", CellChangeTimes->{{3.515288893043871*^9, 3.515288893990901*^9}, { 3.515288937183166*^9, 3.515288944790819*^9}, {3.5152895241594677`*^9, 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The absence of nodes (zeroes) in the \ wavefunction confirms, since we are in one dimension, that it is the ground \ state. You can easily ", StyleBox["verify", FontSlant->"Italic"], " by hand that \[Psi](x) is an eigenstate of the Hamiltonian with eigenvalue \ -2. ", StyleBox["Mathematica", FontSlant->"Italic"], " can also do this:" }], "Text", CellChangeTimes->{{3.515291598544186*^9, 3.5152916433837852`*^9}, { 3.515292009153289*^9, 3.5152920356739063`*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"en", " ", "=", " ", RowBox[{"-", "2"}]}], ";", " ", RowBox[{ RowBox[{"\[Psi]exact", "[", "x_", "]"}], " ", "=", " ", RowBox[{ RowBox[{"Sqrt", "[", RowBox[{"3", "/", "4"}], "]"}], " ", RowBox[{ RowBox[{"Sech", "[", "x", "]"}], "^", "2"}]}]}], ";", " ", RowBox[{ RowBox[{"pot", "[", "x_", "]"}], " ", "=", " ", RowBox[{ RowBox[{"-", "3"}], " ", RowBox[{ RowBox[{"Sech", "[", "x", "]"}], "^", "2"}]}]}], ";"}]], "Input", CellChangeTimes->{{3.5152917934323463`*^9, 3.5152918794575377`*^9}, { 3.5152919500614367`*^9, 3.515291960434544*^9}}, FontSize->18], Cell[CellGroupData[{ Cell[BoxData[ RowBox[{ RowBox[{ RowBox[{ RowBox[{ RowBox[{"\[Psi]exact", "''"}], "[", "x", "]"}], " ", "+", " ", RowBox[{"2", RowBox[{"(", RowBox[{"en", " ", "-", " ", RowBox[{"pot", "[", "x", "]"}]}], ")"}], RowBox[{"\[Psi]exact", "[", "x", "]"}]}]}], " ", "\[Equal]", " ", "0"}], " ", "//", "FullSimplify"}]], "Input", CellChangeTimes->{{3.51528775428127*^9, 3.515287765838225*^9}, { 3.5152917457092047`*^9, 3.5152917616658897`*^9}, {3.515291883528779*^9, 3.515291907706921*^9}}, FontSize->18], Cell[BoxData["True"], "Output", CellChangeTimes->{{3.515291900297358*^9, 3.515291909899179*^9}, 3.515292000261037*^9, 3.515292181728025*^9, 3.515292355614018*^9, 3.515292414672324*^9, 3.515292450459963*^9, {3.515292510753113*^9, 3.5152925373029213`*^9}, 3.515952243533815*^9}, FontSize->18] }, Open ]] }, Open ]], Cell[CellGroupData[{ Cell["Odd Parity Solution", "Section", FontSize->18], Cell["We now look for an odd parity solution.", "Text", FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{"A", "=", " ", RowBox[{"-", "B"}]}], ";"}]], "Input", FontSize->18], Cell["\<\ We use the \"FindRoot\" command to locate the eigenvalue and give it two \ starting values, which we take to be -0.2 and -2. 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This is actually the only odd \ parity bound state.\ \>", "Text", CellChangeTimes->{{3.51529231209459*^9, 3.515292313627285*^9}, { 3.515292576399434*^9, 3.515292589004987*^9}, {3.5152934538567753`*^9, 3.515293454752574*^9}}, FontSize->18], Cell["\<\ Now we want the eigenfunction coresponding to our eigenvalue.We define a \ function \"efunc2\" with immediate assignment, where we input the eigenvalue \ for the energy:\ \>", "Text", CellChangeTimes->{{3.515290246928669*^9, 3.515290247838808*^9}}, FontSize->18], Cell[BoxData[ RowBox[{ RowBox[{ RowBox[{"efunc2", "[", "x_", "]"}], "=", RowBox[{ RowBox[{"\[Psi]2", "[", "x", "]"}], "/.", RowBox[{ RowBox[{"wavefunc2", "[", "evalue", "]"}], "[", RowBox[{"[", "1", "]"}], "]"}]}]}], ";"}]], "Input", CellChangeTimes->{{3.51528984396681*^9, 3.515289850449924*^9}, { 3.515289948713318*^9, 3.515289952342185*^9}}, FontSize->18], Cell["\<\ We have now obtained the wavefunction in all three regions, so let's collect \ these into a single function \[Psi] 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