# Near- and long-term quantum algorithmic approaches for vibrational spectroscopy

@article{Sawaya2020NearAL, title={Near- and long-term quantum algorithmic approaches for vibrational spectroscopy}, author={Nicolas P. D. Sawaya and Francesco Paesani and Daniel P. Tabor}, journal={Physical Review A}, year={2020} }

Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant anharmonicity and mode coupling are present, the problem is classically intractable for a molecule of just a few atoms. Here, we outline a set of quantum algorithms for solving the molecular vibrational structure problem for both near- and long-term quantum…

## 16 Citations

### Analog Quantum Simulation of Non-Condon Effects in Molecular Spectroscopy

- PhysicsACS Photonics
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In this work, we present a linear optical implementation for analog quantum simulation of molecular vibronic spectra, incorporating the non-Condon scattering operation with a quadratically small…

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This work presents a resource-efficient quantum algorithm for bosonic quantum simulations using the Variational Quantum Eigensolver algorithm with the Unitary Coupled Cluster ansatz, which proves to significantly increase accuracy with a simultaneous large reduction of required quantum resources.

### Identifying challenges towards practical quantum advantage through resource estimation: the measurement roadblock in the variational quantum eigensolver

- Physics
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Although Frozen Natural Orbitals and low-rank factorizations of the Hamiltonian significantly reduce the qubit and measurement requirements, these techniques are not sufficient to achieve practical quantum computational advantage in the calculation of organic molecule combustion energies, which suggests that new approaches to estimation leveraging quantum coherence, such as Bayesian amplitude estimation, may be required in order to achieveractical quantum advantage with near-term devices.

### Graph Optimization Perspective for Low-Depth Trotter-Suzuki Decomposition

- Computer Science
- 2021

The simplest heuristic, greedy search is demonstrated, and the resulting two-qubit gate count and circuit depth are compared to more standard methods for a large class of scientifically relevant Hamiltonians, both fermionic and bosonic, found in chemical, vibrational and condensed matter problems.

### Quantum circuits with many photons on a programmable nanophotonic chip.

- PhysicsNature
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A full-stack hardware-software system for executing many-photon quantum circuit operations using integrated nanophotonics: a programmable chip, operating at room temperature and interfaced with a fully automated control system, which validate the non-classicality of the device output.

### mat2qubit: A lightweight pythonic package for qubit encodings of vibrational, bosonic, graph coloring, routing, scheduling, and general matrix problems

- Computer ScienceArXiv
- 2022

Mat2qubit, a Python package for encoding several classes of classical and quantum problems into qubit repre-sentations, is described, intended for use especially on Hamiltonians and functions deﬁned over variables.

### Runtime optimization for vibrational structure on quantum computers: coordinates and measurement schemes

- Computer Science
- 2022

This work investigates the impact of diﬀerent coordinate systems and measurement schemes on the runtime of estimating anharmonic vibrational states for a variety of three-mode (six-mode) molecules and demonstrates an average of threefold (twofold), with up to sevenfold, runtime reductions by employing appropriate coordinate transformations.

### Improved resource-tunable near-term quantum algorithms for transition probabilities, with applications in physics and variational quantum linear algebra

- PhysicsArXiv
- 2022

Transition amplitudes and transition probabilities are relevant to many areas of physics simulation, including the calculation of response properties and correlation functions. These quantities are…

### Quantum-inspired classical algorithm for molecular vibronic spectra

- Computer Science
- 2022

It is shown that the molecular vibronic spectra problem corresponding to Fock-state boson sampling can be eﬃciently solved using a classical algorithm as accurately as running a boson sampler, and Gurvits’s algorithm is generalized to approximate Fourier components of the spectra of Focking-stateboson sampling and it is proved using Parseval's relation that the error of the Spectra can be suppressed.

### Biology and medicine in the landscape of quantum advantages

- Computer ScienceJournal of the Royal Society Interface
- 2022

The concept of a quantum advantage is distill into a simple framework and applied to a wide variety of computational problems relevant to biology and medicine in an effort to assess the potential of practical advantages in specific application areas and identify gaps that may be addressed with novel quantum approaches.

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