Related papers: Analog Quantum Simulation of Coupled Electron-Nucl…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
The quantum approximate optimisation algorithm was proposed as a heuristic method for solving combinatorial optimisation problems on near-term quantum computers and may be among the first algorithms to perform useful computations in the…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
The simulation of quantum dynamics on a digital quantum computer with parameterized circuits has widespread applications in fundamental and applied physics and chemistry. In this context, using the hybrid quantum-classical algorithm,…
The study of real time dynamics of nuclear systems is of great importance to provide theoretical predictions of cross sections relevant for both terrestrial experiments as well as applications in astrophysics. First principles simulations…
We describe and demonstrate a method for the computation of quantum dynamics on small, noisy universal quantum computers. This method relies on the idea of `restarting' the dynamics; at least one approximate time step is taken on the…
We estimate the run-time and energy consumption of simulating non-equilibrium dynamics on neutral atom quantum computers in analog mode, directly comparing their performance to state-of-the-art classical methods, namely Matrix Product…
We present a general scheme for performing a simulation of the dynamics of one quantum system using another. This scheme is used to experimentally simulate the dynamics of truncated quantum harmonic and anharmonic oscillators using nuclear…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
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 truncation error. Thus far, analog and…
Modeling composite systems of spins or electrons coupled to bosonic modes is of significant interest for many fields of applied quantum physics and chemistry. A quantum simulation can allow for the solution of quantum problems beyond…
Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
We investigate the quantum algorithm of Babbush et al. (arXiv:2303.13012v3) for simulating coupled harmonic oscillators, which promises exponential speedups over classical methods. Focusing on linearly connected oscillator chains, we bridge…
Quantum hardware has the potential to efficiently solve computationally difficult problems in physics and chemistry to reap enormous practical rewards. Analogue quantum simulation accomplishes this by using the dynamics of a controlled…