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Exercise 1

The document outlines the first exercise for an Advanced Quantum Chemistry course, scheduled for discussion on March 16, 2012. It involves solving the ground state of the hydrogen atom using a Gaussian Ansatz and optimizing the parameter α to minimize the energy expectation value. Additionally, students are required to generalize the results by extending the basis set and implement the routine in MATLAB, reporting energies for specified sets of parameters.

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Akef Afaneh
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22 views1 page

Exercise 1

The document outlines the first exercise for an Advanced Quantum Chemistry course, scheduled for discussion on March 16, 2012. It involves solving the ground state of the hydrogen atom using a Gaussian Ansatz and optimizing the parameter α to minimize the energy expectation value. Additionally, students are required to generalize the results by extending the basis set and implement the routine in MATLAB, reporting energies for specified sets of parameters.

Uploaded by

Akef Afaneh
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
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Advanced Quantum Chemistry spring 2012, 1st exercise

To be discussed in the exercise session on Fri Mar 16 2012 in Chemicum A120.


Abstract
There are few physics courses which do not involve the harmonic oscillator. Quantum chem-
istry is not part of them, as the basis sets most commonly used in solving quantum chemistry
problems - Gaussian basis sets - are eigenfunctions of the quantum harmonic oscillator.

To be done before the exercise session


1. To refresh your memory about elementary quantum mechanics, solve the ground state of the
hydrogen atom (in atomic units)
∇2 1
Ĥ = − − (1)
2 r
with a Gaussian Ansatz 2
φ (r) = N e−αr , (2)
where N is a normalization constant and α > 0 is a parameter. Finish by optimizing your
Ansatz by determining the optimal value of α, i.e., the one which minimizes the expectation
value of the energy, given by
D E
E = φ Ĥ φ . (3)

Note that the analytical value is E = − 21 .

To be solved during the exercise session


3. Generalize the result by extending the basis set
2
φ1 (r) =N1 e−α1 r (4)
−α2 r 2
φ2 (r) =N2 e (5)
..
.
2
φn (r) =Nn e−αn r (6)

and writing the wave-function as


n
X
ψ (r) = ci φi (r) , (7)
i=1

where ci are expansion coefficients, to be determined from equation (3).

To be solved and returned by the end of the course


4. Implement the routine of problem 3 in, e.g., MATLAB, and report the energy for

{αi } = {1, 2, 3}

and

{αi } = {0.1, 1, 10, 100} .

Also return the code used to compute the values.

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