Related papers: Computational Chemistry on Quantum Computers: Grou…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
We present and analyze large-scale simulation results of a hybrid quantum-classical variational method to calculate the ground state energy of the anti-ferromagnetic Heisenberg model. Using a massively parallel universal quantum computer…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
We adapt the robust phase estimation algorithm to the evaluation of energy differences between two eigenstates using a quantum computer. This approach does not require controlled unitaries between auxiliary and system registers or even a…
Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate…
The Variational Quantum Eigensolver (VQE) is a promising hybrid algorithm, utilizing both quantum and classical computers to obtain the ground state energy of molecules. In this context, this study applies VQE to investigate the ground…
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…
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…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
The accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy intermediate scale quantum computer (NISQ)…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as the…