Related papers: Computational Chemistry on Quantum Computers: Grou…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in…
Measuring expectation values of observables is an essential ingredient in variational quantum algorithms. A practical obstacle is the necessity of a large number of measurements for statistical convergence to meet requirements of precision,…
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 computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…
Estimating the ground state energy of a multiparticle system with relative error $\e$ using deterministic classical algorithms has cost that grows exponentially with the number of particles. The problem depends on a number of state…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
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…
A major thrust in quantum algorithm development over the past decade has been the search for the quantum algorithms that will deliver practical quantum advantage first. Today's quantum computers - and even early fault-tolerant quantum…
In this manuscript, we calculate the ground state energy of benzene under spatial deformations by using the variational quantum eigensolver (VQE). The primary goal of the study is estimating the feasibility of using quantum computing…
The possibility of performing quantum chemical calculations using quantum computers has attracted much interest. In this regard, variational quantum deflation (VQD) is a quantum-classical hybrid algorithm for the calculation of excited…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
A programmable quantum device that has a large number of qubits without fault-tolerance has emerged recently. Variational Quantum Eigensolver (VQE) is one of the most promising ways to utilize the computational power of such devices to…
We present the results of the quantum calculation of the ground state energies and magnetic g-factors of two rare earth (RE) ions: Yb3+ in Y2Ti2O7 crystal and Er3+ in YPO4 crystal. The Variational Quantum Eigensolver (VQE) algorithm has…
Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
Quantum circuit partitioning (QCP) is a hybrid quantum-classical approach that aims to simulate large quantum systems on smaller quantum computers. A quantum computation is divided into smaller subsystems and results of measurements on…
In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…