Related papers: Quantum algorithms for electronic structure calcul…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
This work studies the variational quantum eigensolver algorithm, designed to determine the ground state of a quantum mechanical system by combining classical and quantum hardware. Methods of reducing the number of required qubit…
Background: Solving nuclear many-body problems with an ab initio approach is widely recognized as a computationally challenging problem. Quantum computers offer a promising path to address this challenge. There are urgent needs to develop…
We explore the utilization of higher-order discretization techniques in optimizing the gate count needed for quantum computer based solutions of partial differential equations. To accomplish this, we present an efficient approach for…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
Unitary Coupled Cluster (UCC) approaches are an appealing route to utilising quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as…
Variational quantum algorithms are considered to be appealing applications of near-term quantum computers. However, it has been unclear whether they can outperform classical algorithms or not. To reveal their limitations, we must seek a…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
Quantum circuit simulation is crucial for the development of quantum algorithms, particularly given the high cost and noise limitations of physical quantum hardware. While full-state quantum circuit simulation is commonly employed for…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
Quantum Phase Estimation (QPE) is a cornerstone algorithm for fault-tolerant quantum computation, especially for electronic structure calculations of chemical systems. To accommodate the diverse characteristics of quantum chemical systems,…
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the Noisy Intermediate-Scale Quantum (NISQ) era. In this study, we…
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The…
Here we present a quantum algorithm for clustering data based on a variational quantum circuit. The algorithm allows to classify data into many clusters, and can easily be implemented in few-qubit Noisy Intermediate-Scale Quantum (NISQ)…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
Efficiently calculating the low-lying eigenvalues of Hamiltonians, written as sums of Pauli operators, is a fundamental challenge in quantum computing. While various methods have been proposed to reduce the complexity of quantum circuits…
Quantum algorithms on the noisy intermediate-scale quantum (NISQ) devices are expected to simulate quantum systems that are classically intractable to demonstrate quantum advantages. However, the non-negligible gate error on the NISQ…