Diagonalizable Matrix - Quantum Mechanical Application

Quantum Mechanical Application

In quantum mechanical and quantum chemical computations matrix diagonalization is one of the most frequently applied numerical processes. The basic reason is that the time-independent Schrödinger equation is an eigenvalue equation, albeit in most of the physical situations on an infinite dimensional space (a Hilbert space). A very common approximation is to truncate Hilbert space to finite dimension, after which the Schrödinger equation can be formulated as an eigenvalue problem of a real symmetric, or complex Hermitian, matrix. Formally this approximation is founded on the variational principle, valid for Hamiltonians that are bounded from below. But also first-order perturbation theory for degenerate states leads to a matrix eigenvalue problem.

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