Related papers: Chemistry on quantum computers with virtual quantu…
Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science, and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
As quantum computers become available to the general public, the need has arisen to train a cohort of quantum programmers, many of whom have been developing classical computer programs for most of their careers. While currently available…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…
The increasingly complex quantum electronic circuits with a number of coupled quantum degrees of freedom will become intractable to be simulated on classical computers, and requires quantum computers for an efficient simulation. In turn, it…
Simulations of nuclear magnetic resonance (NMR) experiments can be an important tool for extracting information about molecular structure and optimizing experimental protocols but are often intractable on classical computers for large…
It is well known that quantum computers are superior to classical computers in efficiently simulating quantum systems. Here we report the first experimental simulation of quantum tunneling through potential barriers, a widespread phenomenon…
The rapid development in hardware for quantum computing and simulation has led to much interest in problems where these devices can exceed the capabilities of existing classical computers and known methods. Approaching this for problems…
Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to…
We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…
Resolving quantum many-body problems represents one of the greatest challenges in physics and physical chemistry, due to the prohibitively large computational resources that would be required by using classical computers. A solution has…
Quantum machine learning algorithms are expected to play a pivotal role in quantum chemistry simulations in the immediate future. One such key application is the training of a quantum neural network to learn the potential energy surface and…
The computation of excited electronic states is an important application for quantum computers. In this work, we simulate the excited state spectra of four aromatic heterocycles on IBM superconducting quantum computers, focusing on active…
Quantum simulation is one of the most promising scientific applications of quantum computers. Due to decoherence and noise in current devices, it is however challenging to perform digital quantum simulation in a regime that is intractable…
Dissipative collective effects are ubiquitous in quantum physics, and their relevance ranges from the study of entanglement in biological systems to noise mitigation in quantum computers. Here, we put forward the first fully quantum…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
A major milestone of quantum error correction is to achieve the fault-tolerance threshold beyond which quantum computers can be made arbitrarily accurate. This requires extraordinary resources and engineering efforts. We show that even…