Related papers: Localized Quantum Chemistry on Quantum Computers
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
Sample-based quantum diagonalization (SQD) is a hybrid quantum-classical algorithm for estimating ground-state energies in electronic-structure calculations. It uses a quantum processor as a sampler to construct a variational subspace, with…
Partial differential equations (PDEs) are crucial for modeling various physical phenomena such as heat transfer, fluid flow, and electromagnetic waves. In computer-aided engineering (CAE), the ability to handle fine resolutions and large…
The current state of quantum computing is commonly described as the Noisy Intermediate-Scale Quantum era. Available computers contain a few dozens of qubits and can perform a few dozens of operations before the inevitable noise erases all…
Circuit depth reduction is of critical importance for quantum chemistry simulations on current and near term quantum computers. This issue is tackled by introducing a chemically aware strategy for the Unitary Coupled Cluster ansatz. The…
Clustering algorithms are at the basis of several technological applications, and are fueling the development of rapidly evolving fields such as machine learning. In the recent past, however, it has become apparent that they face challenges…
Simulating molecules using the Variational Quantum Eigensolver method is one of the promising applications for NISQ-era quantum computers. Designing an efficient ansatz to represent the electronic wave function is crucial in such…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Linear combination of unitaries (LCU for short) is one of the most important techniques in designing quantum algorithms. In this paper, we propose a new quantum algorithm in three different forms to achieve LCU. Different from previous…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
The variational quantum eigensolver (VQE) has emerged as one of the most promising near-term quantum algorithms that can be used to simulate many-body systems such as molecular electronic structures. Serving as an attractive ansatz in the…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
A quantum computer is a hypothetical device in which the laws of quantum mechanics are used to introduce a degree of parallelism into computations and which could therefore significantly improve on the computational speed of a classical…
Continuous-variable cluster states offer a potentially promising method of implementing a quantum computer. This paper extends and further refines theoretical foundations and protocols for experimental implementation. We give a…
Quantum computing is a promising paradigm based on quantum theory for performing fast computations. Quantum algorithms are expected to surpass their classical counterparts in terms of computational complexity for certain tasks, including…
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination of physical motivation and hardware efficiency. The…
In the current era of noisy quantum devices, there is a need for quantum algorithms that are efficient and robust against noise. Towards this end, we introduce the projected cooling algorithm for quantum computation. The projected cooling…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…