Related papers: When to Reject a Ground State Preparation Algorith…

Variational-Quantum-Eigensolver (VQE) method has been known as the method of chemical calculation using quantum computers and classical computers. This method also can derive the energy levels of excited states by…

Quantum phase estimation (QPE) plays a pivotal role in many quantum algorithms, offering provable speedups in applications such as Shor's factoring algorithm. While fault-tolerant quantum algorithms for combinatorial and Hamiltonian…

For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…

The preparation of the ground state of a Hamiltonian $H$ with a large spectral radius has applications in many areas such as electronic structure theory and quantum field theory. Given an initial state with a constant overlap with the…

Run-times of quantum algorithms are often studied via an asymptotic, worst-case analysis. Whilst useful, such a comparison can often fall short: it is not uncommon for algorithms with a large worst-case run-time to end up performing well on…

For any local Hamiltonian H, I construct a local CPT map and stopping condition which converges to the ground state subspace of H. Like any ground state preparation algorithm, this algorithm necessarily has exponential run-time in general…

The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…

The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for preparing ground states in the current era of noisy devices. The classical component of the algorithm requires a large number of measurements on…

Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…

The analysis of a chemical reaction along the ground state potential energy surface in conjunction with an unknown spin state is challenging because electronic states must be separately computed several times using different spin…

Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…

When deploying machine learning estimators in science and engineering (SAE) domains, it is critical to avoid failed estimations that can have disastrous consequences, e.g., in aero engine design. This work focuses on detecting and…

The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…

Ground state preparation is a central application of quantum algorithms for electronic structure. We introduce the classical reservoir approach, a low cost variational ansatz tailored to near-term hardware, requiring only nearest-neighbor…

Feynmans ideas to employ quantum systems for simulating other quantum systems gave rise to quantum simulation. While current quantum computers are still prone to decoherence and rely on error correction, the development of hybrid algorithms…

We introduce the generative quantum eigensolver (GQE), a new quantum computational framework that operates outside the variational quantum algorithm paradigm by applying classical generative models to quantum simulation. The GQE algorithm…

The variational quantum eigensolver (VQE) is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. This hybrid quantum/classical algorithm involves implementing a sequence of…

Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue…

Computer models (simulators) are vital tools for investigating physical processes. Despite their utility, the prohibitive run-time of simulators hinders their direct application for uncertainty quantification. Gaussian process emulators…

Answering whether quantum computers can efficiently simulate quantum field theories has both theoretical and practical motivation. From the theoretical point of view, it answers the question of whether a hypothetical computer that utilizes…