diff --git a/ch06/lin_var.ipynb b/ch06/lin_var.ipynb index fbdef63f..f98e1e92 100644 --- a/ch06/lin_var.ipynb +++ b/ch06/lin_var.ipynb @@ -118,13 +118,74 @@ "\n", "- In more compact matrix notation, this becomes:\n", "\n", + ":::{admonition}\n", + ":class: important\n", + "\n", " $$\\mathbf{H}\\mathbf{c} = E\\mathbf{S}\\mathbf{c}$$\n", "\n", + "- $\\mathbf{H}$ N by N matrix of hamiltonian elements $\\langle f_i |\\hat{H}|f_j\\rangle$\n", + "- $S$ an N by N matrix of overlap integrals $\\langle f_i|f_j\\rangle$\n", + "- $\\mathbf{c} = (c_1, c_2, ...)$ vector of N length.\n", + "- $E$ eigenvalues that can saitsfy this equation. For symmetric matrices one expects to get N possible values!\n", + "\n", + ":::\n", + "\n", "- By left-multiplying both sides by $\\mathbf{S}^{-1}$, we transform this into a standard eigenvalue problem:\n", "\n", " $$\\mathbf{S}^{-1}\\mathbf{H}\\mathbf{c} = E\\mathbf{I}\\mathbf{c}$$\n", "\n", - "- Therefore, the minimum energies correspond to the eigenvalues of $\\mathbf{S}^{-1}\\mathbf{H}$, and the variational parameters that minimize the energies are the eigenvectors of $\\mathbf{S}^{-1}\\mathbf{H}$. \n" + "- Therefore, the minimum energies correspond to the eigenvalues of $\\mathbf{S}^{-1}\\mathbf{H}$, and the variational parameters that minimize the energies are the eigenvectors of $\\mathbf{S}^{-1}\\mathbf{H}$. \n", + "\n", + ":::{admonition} **Breaking problem down to matrix eigenvalue eigenvector problem**\n", + ":class: tip, collapse\n", + "\n", + "In the equation \n", + "\n", + "$$\\mathbf{S}^{-1}\\mathbf{H}\\mathbf{c} = E\\mathbf{I}\\mathbf{c},$$ \n", + "\n", + "**$\\mathbf{I}$** represents the identity matrix. Its role in this context is essential to express the equation as a **standard eigenvalue problem**.\n", + "\n", + "\n", + "\n", + "1. **Eigenvalue Problem Form**: \n", + "\n", + " In linear algebra, a standard eigenvalue problem is written as: \n", + " $$\\mathbf{A}\\mathbf{v} = \\lambda \\mathbf{I}\\mathbf{v},$$ \n", + " where: \n", + " - $\\mathbf{A}$ is a square matrix, \n", + " - $\\lambda$ is a scalar eigenvalue, \n", + " - $\\mathbf{I}$ is the identity matrix, and \n", + " - $\\mathbf{v}$ is the corresponding eigenvector.\n", + "\n", + " The identity matrix $\\mathbf{I}$ ensures that $\\lambda$ scales the eigenvector $\\mathbf{v}$ without altering its direction. The eigenvalue problem is about finding the values of $\\lambda$ and their associated $\\mathbf{v}$.\n", + "\n", + "2. **Connecting to $\\mathbf{S}^{-1}\\mathbf{H}\\mathbf{c} = E\\mathbf{I}\\mathbf{c}$**: \n", + " Here, $\\mathbf{S}^{-1}\\mathbf{H}$ acts as the operator $\\mathbf{A}$ in the standard eigenvalue problem. \n", + " - $\\mathbf{S}^{-1}\\mathbf{H}$ is a matrix resulting from left-multiplying $\\mathbf{H}$ by the inverse of $\\mathbf{S}$. \n", + " - $\\mathbf{c}$ represents the eigenvector. \n", + " - $E$ is the eigenvalue (corresponding to the energy in the quantum mechanical system). \n", + "\n", + " The identity matrix $\\mathbf{I}$ is explicitly included to highlight that $E$ is a scalar multiplying the vector $\\mathbf{c}$. This ensures that the left-hand side (a matrix operation) matches the right-hand side (a scaled vector). \n", + "\n", + "3. **Why $\\mathbf{S}^{-1}$ Appears**: \n", + " Initially, we had: \n", + " $$\\mathbf{H}\\mathbf{c} = E\\mathbf{S}\\mathbf{c},$$ \n", + " which cannot directly be interpreted as an eigenvalue problem because of the presence of $\\mathbf{S}$ (the overlap matrix). To transform this into a standard form, we pre-multiply both sides by $\\mathbf{S}^{-1}$: \n", + " $$\\mathbf{S}^{-1}\\mathbf{H}\\mathbf{c} = E\\mathbf{S}^{-1}\\mathbf{S}\\mathbf{c}.$$ \n", + " Since $\\mathbf{S}^{-1}\\mathbf{S} = \\mathbf{I}$, this simplifies to: \n", + " $$\\mathbf{S}^{-1}\\mathbf{H}\\mathbf{c} = E\\mathbf{I}\\mathbf{c}.$$\n", + "\n", + "4. **How to Interpret This as an Eigenvalue Problem**: \n", + " The equation now has the form of a standard eigenvalue problem: \n", + " $$\\mathbf{A}\\mathbf{v} = \\lambda \\mathbf{I}\\mathbf{v},$$ \n", + " where: \n", + " - $\\mathbf{A} = \\mathbf{S}^{-1}\\mathbf{H}$ is the effective matrix to diagonalize, \n", + " - $\\lambda = E$ are the eigenvalues, corresponding to the energy levels, \n", + " - $\\mathbf{v} = \\mathbf{c}$ are the eigenvectors, containing the coefficients of the trial wavefunctions.\n", + "\n", + "5. **Physical Interpretation**: \n", + " Solving the eigenvalue problem $\\mathbf{S}^{-1}\\mathbf{H}\\mathbf{c} = E\\mathbf{I}\\mathbf{c}$ gives the approximate energies ($E$) of the quantum system as eigenvalues and the corresponding variational parameters ($\\mathbf{c}$) as eigenvectors. The identity matrix $\\mathbf{I}$ is crucial for preserving the standard form of the eigenvalue problem, ensuring proper mathematical and physical interpretation.\n", + ":::" ] }, { @@ -142,7 +203,7 @@ "\n", "$$\\hat{H} = -\\frac{\\hbar^2}{2m}\\frac{d^2}{dx^2}$$\n", "\n", - "While we can (/have) solved this problem analytically, it will be instructive to see how the variational solution works. We start by approximating $\\psi(x)$ as an expansion in two basis functions\n", + "While we can have solved this problem analytically, it will be instructive to see how the variational solution works. We start by approximating $\\psi(x)$ as an expansion in two basis functions\n", "\n", "$$\\psi(x) \\approx c_1x(a-x) + c_2x^2(a-x)^2$$\n", "\n",