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A faster calculation of Franck-Condon factors and Fock matrix elements of Gaussian unitaries using loop hafnians

Nicolás Quesada

Published Nov 23, 2018• 1 citation
OpenAlex

Abstract

We show that the Franck-Condon Factor (FCF) associated to a transition between initial and final vibrational states in two different potential energy surfaces, having $N$ and $M$ vibrational quanta, respectively, is equivalent to calculating the number of perfect matchings of a weighted graph with loops that has $P = N+M$ vertices. This last quantity is the loop hafnian of the (symmetric) adjacency matrix of the graph which can be calculated in $O(P^3 2^{P/2})$ steps. In the limit of small numbers of vibrational quanta per normal mode our loop hafnian formula significantly improves the speed at which FCFs can be calculated. Our results more generally apply to the calculation of the matrix elements of a bosonic Gaussian unitary between two multimode Fock states having $N$ and $M$ photons in total and provide a useful link between certain calculations of quantum chemistry, quantum optics and graph theory.

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We show that the Franck-Condon Factor (FCF) associated to a transition between initial and final vibrational states in two different potential energy surfaces, having NNN and MMM vibrational quanta, respectively, is equivalent to calculating the number of perfect matchings of a weighted graph with loops that has P=N+MP = N+MP=N+M vertices. This last quantity is the loop hafnian of the (symmetric) adjacency matrix of the graph which can be calculated in O(P32P/2)O(P^3 2^{P/2})O(P32P/2) steps. In the limit of small numbers of vibrational quanta per normal mode our loop hafnian formula significantly improves the speed at which FCFs can be calculated. Our results more generally apply to the calculation of the matrix elements of a bosonic Gaussian unitary between two multimode Fock states having NNN and MMM photons in total and provide a useful link between certain calculations of quantum chemistry, quantum optics and graph theory.
The probabilities of vibronic transitions in molecules are referred to as Franck-Condon factors (FCFs). Although several approaches for calculating FCFs have been developed, such calculations are still challenging. Recently it was shown that there exists a correspondence between the problem of calculating FCFs and boson sampling. However, if the output photon number distribution of boson sampling is sparse, then it can be classically simulated. Exploiting these results, we develop a method to approximately reconstruct the distribution of FCFs of certain molecules. We demonstrate its proof of concept by applying it to formic acid and thymine at 0 K. In our method, we first obtain the marginal photon number distributions for pairs of modes of a Gaussian state associated with the molecular transition. We then apply a compressive sensing method called polynomial-time matching pursuit to recover FCFs.
Permanents, hafnians, and loop-hafnians are combinatorial matrix functions defined on the perfect matchings of graphs. These matrix functions arise in the quantum amplitudes for output photon configurations in linear optical networks, which has led both to sampling hardness results and to a variety of applications. The same matrix functions also appear in Ising models, since Ising models naturally encode graphs, and the matrix functions emerge from quantum interference. However, previous results have been restricted to balanced bipartite graphs, and hence to the permanent. In this paper, we extend the graph structure of the Ising model so that all three matrix functions can be obtained. In particular, self-loops can be encoded by introducing additional spins, and the loop-hafnian is obtained from a superposition of spin states, which we call the loop-hafnian state. We show how to recover the hafnian and permanent cases as the number of self-loops decreases. Moreover, we show that the Ising dynamics we consider can be simulated on a quantum circuit with O(n2)O(n^2)O(n2) gates for a 2n×2n2n \times 2n2n×2n real symmetric matrix. Specifically, we propose a quantum circuit that maps the loop-hafnian state to a basis state with O(n2)O(n^2)O(n2) gates, and show that, by an adaptive measurement, the loop-hafnian states for all subsets of vertices can be measured simultaneously.
The interaction of molecules with light may lead to electronic transitions and simultaneous vibrational excitations. Franck-Condon factors (FCFs) play an important role in quantifying the intensities of such vibronic transitions occurring during molecular photoexcitations. In this article, we describe a general method for estimating FCFs using a quantum information processor. The method involves the application of a translation operator followed by the measurement of certain projections. We also illustrate the method by experimentally estimating FCFs with the help of a three-qubit nuclear magnetic resonance quantum information processor. We describe two methods for the measurement of projections: (i) using the Moussa protocol and (ii) using diagonal tomography. The experimental results agree fairly well with the theory.
A classical-limit formula is derived for matrix elements between bound states of distinct one-dimensional potentials. We leave open the physical interpretation of the potentials, but generally envision them to be Born-Oppenheimer-type potentials with the position variable xxx identifying with a slowly evolving degree of freedom of the system. For instance, xxx could represent the internuclear separation in a diatomic molecule, with the potentials being potential energy curves for different electronic states. In this scenario, the matrix elements could be, e.g., conventional Franck-Condon factors. To test the derived formula, we assume functional forms for the potentials and operator that afford analytical solutions for the matrix elements. As the classical limit is approached, the computed matrix elements exhibit a clear tendency towards the classical-limit formula, providing strong validation for the formula. In future work, we anticipate using the formula to model inhomogeneous excitation spectra of atoms in one-dimensional optical lattices, with an eye towards improved optical lattice clock performance.
Abstract A formalism is presented to obtain approximate analytic expressions for the eigenstates and eigenvalues of a quantum double oscillator (QDO). The matrix elements of a large class of operators with respect to states of different double oscillators result as finite sums of explicit functions of the respective parameters. Matrix elements between states of a harmonic oscillator and a double oscillator are also determined. The analytic expressions were used to calculate Franck-Condon factors for electronic transitions including double oscillator anharmonicities.