Sunday, January 18, 2015

Preliminary Part for Homework

Here is what I got as result for the preliminary part:

The ground state energy, n=1, of a finite well with width a = 0.6 Å:

\(E_n = \frac{\hbar ^2 \pi^2}{2ma^2} n^2 \)



\(E_1  = 104 eV \)

To fit four bound states in our well it does not have to be deeper than \( 4^2 * 104 = 1664 eV \). In the calculations below I use \( V_0 = 1500 eV \). I set \( V(x) = 0 \) at the top of the well and the bottom is located at \( -V_0\) which then gives \( E_1\) the new value \( E_1 = - 1396 eV \) (We should however obtain \( E_1\) below, which we don't. See my comment in the comment section). 

We solve the Schrödinger equation and look at the even and odd solutions respectively, with the center of the well set at x = 0 and to make it less messy I set \( \frac{a}{2} = b \).

Even states are described by:

\( \phi_{even} = \begin{cases} D e^{\kappa x}, & x<-b \\ B cos(kx), & |x|<b \\ D e^{-\kappa x} & x>b \end{cases} \) 

\( \kappa = \sqrt{\frac{2m(-E)}{\hbar^2}} \)

\( k = \sqrt{\frac{2m(E+V_0)}{\hbar^2}} \)

Fitting those by making the function and its derivative continuous at the well boundary gives us the following equation:

\( \sqrt{\frac{-E}{E+V_0}} = tan \left(\sqrt{\frac{2mb^2}{\hbar^2}(E+V_0)} \right) \)

And we can write:

\( \frac{2mb^2}{\hbar^2} = \frac{2*9.1*10^{-31}kg*(0.3*10^{-10}m)^2}{(1.1*10^{-34}J*s)^2} * {1.6*10^{-19}} = 0.02eV^{-1} \)

(The term \(1.6*10^{-19} \) converts the \(J^{-1}\) into \(eV^{-1}\))

From here WolframAlpha (P = E in the equation, Wolfram didn't like E) did the job and gave: \( E_3 = -733 eV \).

The odd states are described by:

\( \phi_{odd} = \begin{cases} -D e^{\kappa x}, & x<-b \\ A sin(kx), & |x|<b \\ D e^{-\kappa x}, & x>b \end{cases} \) 

Which gives the following equation and energies:

\( -\sqrt{\frac{E+V_0}{-E}} = tan \left( \sqrt{0.02eV^{-1}(E+V_0)} \right) \)

Again Wolfram Alpha, with E = P.

\( E_2 = -1152 eV \), \( E_4 = -204 eV \)

The four bound states are: \( E_1 = -1396 eV\), \( E_2 = -1152 eV\), \( E_3 = -733 eV\) and \( E_4 = -204 eV\).

If you want the derivations I can take pictures of my notes and send by email, just let me know. Also let me know if there are mistakes, questions, anything! 

Addendum on calculating numbers: (added 1-20)
For calculating k and kappa, one can multiply through by c to get:
\( \kappa = \sqrt{\frac{2mc^2(-E)}{\hbar^2 c^2}} \)

\( k = \sqrt{\frac{2mc^2(E+V_0)}{\hbar^2c^2}} \)
where,
\(mc^2 = 0.511 \times 10^6 \) eV
and
\(\hbar c = 1970\) eV-A
Then I would suggest calcuating A, B and D from integrals where everything is in Angstroms (with A, B and D in Angstrom^{-1/2}.  Does that make sense?

12 comments:

  1. Who can calculate the normalization coefficients, A and D, for the highest energy state? I think we will need those for our integrals.

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    Replies
    1. I mean, don't try to anything elegant. A direct approach like this should work:
      Start with a particular value of well depth (1500 eV) and width (above). Pick a particular bound state. That state will have with a particular energy (in eV) and particular values of k and kappa, the inverse length scales. Find the ration of A/D the makes things continuous. (I think they will automatically be smooth due to Nellie's work. You can check that.) Then integrate numerically to normalize Psi^2. Two separate integrals, one inside, one outside. Does that make sense? Nothing elegant or general. A specific well to serve as our 1D "atom".

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    2. I tried a direct approach, but the numbers seem a bit large to me...
      \[ D = 3.196 \times 10^6 \text{m} ^{- \frac{1}{2} } \\
      A = -0.162994D = -44 \, 975 \text{m} ^{- \frac{1}{2} } \]
      I can show my work in a separate reply later.

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    3. Those are probably fine. Just express them in Angstrom^{-1/2} instead. What are your k and kappa values?

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  2. Really nice work! This will help get us off to a good start.

    I am finding that I am a little confused about the energies that result. In terms of labeling, E1 would be the lowest energy (the largest negative number) and E4 would be the highest, i.e., the smallest negative number). Does that make sense? Is there maybe one step too many in calculating these energies? What do other people get?

    For the next steps, if we match make Psi continuous at a boundary, then is it also smooth?? (I think that is what is special about the quantized energies. I think they are the only ones where continuity and smoothness can be simultaneously obtained. It is boundary conditions that lead to discreet quantum bound states.)

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  3. I updated the result and think it makes sense now?
    I also added links to WolframAlpha

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  4. Looks great. Who will do one approximate normalized wave-function?? Can someone do that for the 1 or 4 state maybe? Actual approximate numbers for k, kappa and the coefficients (B & D) by fooling around with graphing and integration.

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    Replies
    1. I have an answer for the E4 constants, though I'm slightly dubious of the answer (I'll post all my work shortly).

      \( k = 70.632 m^{-1} , \kappa = 28.017 m^{-1} \)
      (if these are too large it would likely explain the results for B and D below)

      \( B \approx D \approx \sqrt{2k} = 12 m^{-1/2} \)


      I get the possibly strange result that B=D from the boundary condition \( D e^{-\kappa b} = B cos(kb) \) . Because b is so small compared to both \(k\) and \(\kappa\), I approximate it as 0, leading both the exponential term and cosine term to go to 1.

      The rest comes from normalizing the wave function. Using similar approximations as above (details to follow) I get
      \( b B^2 + \frac{1}{2k} D^2 = 1 \)

      Let me know if this looks too strange and where I might have gone wrong.

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    2. Try recalculating k and kappa using the "hbar c" approach in the addendum added to this post. (No more Joules!)

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    3. using wolfram this time so the units don't get messed up:

      kappa = 7.3 angstroms

      k = 18.4 angstroms

      the rest to follow very soon.

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    4. The numbers keep coming out wrong (smoothness and continuity don't work out). I'm replying to the newest post with some ideas.

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  5. Take a look at the graph that gives the value for E3. This graph is also supposed to give us the value for E1 and we can see that the graph do intersect around -1400eV but WolframAlpha do not display this value. Does anyone now if there is a way to obtain this value?

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