Optimal control theory for unitary transformations

The dynamics of a quantum system driven by an external field is well described by a unitary transformation generated by a time dependent Hamiltonian. The inverse problem of finding the field that generates a specific unitary transformation is the subject of study. The unitary transformation which can represent an algorithm in a quantum computation is imposed on a subset of quantum states embedded in a larger Hilbert space. Optimal control theory (OCT) is used to solve the inversion problem irrespective of the initial input state. A unified formalism, based on the Krotov method is developed leading to a new scheme. The schemes are compared for the inversion of a two-qubit Fourier transform using as registers the vibrational levels of the $X^1\Sigma^+_g$ electronic state of Na$_2$. Raman-like transitions through the $A^1\Sigma^+_u$ electronic state induce the transitions. Light fields are found that are able to implement the Fourier transform within a picosecond time scale. Such fields can be obtained by pulse-shaping techniques of a femtosecond pulse. Out of the schemes studied the square modulus scheme converges fastest. A study of the implementation of the $Q$ qubit Fourier transform in the Na$_2$ molecule was carried out for up to 5 qubits. The classical computation effort required to obtain the algorithm with a given fidelity is estimated to scale exponentially with the number of levels. The observed moderate scaling of the pulse intensity with the number of qubits in the transformation is rationalized.