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Current universal quantum computers have a limited number of noisy qubits. Because of this, it is difficult to use them to solve large-scale complex optimization problems. In this paper we tackle this issue by proposing a quantum…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
Most quantum algorithms designed to generate or probe properties of the ground state of a quantum many-body system require as input an initial state with a large overlap with the desired ground state. One approach for preparing such a…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
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…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
Variational quantum circuits build the foundation for various classes of quantum algorithms. In a nutshell, the weights of a parametrized quantum circuit are varied until the empirical sampling distribution of the circuit is sufficiently…
Quantum optimization algorithms offer a promising route to finding the ground states of target Hamiltonians on near-term quantum devices. None the less, it remains necessary to limit the evolution time and circuit depth as much as possible,…
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,…
Quantum imaginary time evolution (QITE) algorithm is one of the most promising variational quantum algorithms (VQAs), bridging the current era of Noisy Intermediate-Scale Quantum devices and the future of fully fault-tolerant quantum…
In this study, we propose a quantum-classical hybrid scheme for performing orbital-free density functional theory (OFDFT) using probabilistic imaginary-time evolution (PITE), designed for the era of fault-tolerant quantum computers (FTQC),…
Accurately and efficiently predicting the equilibrium geometries of large molecules remains a central challenge in quantum computational chemistry, even with hybrid quantum-classical algorithms. Two major obstacles hinder progress: the…
We propose a method for constructing $\texttt{PREPARE}$ circuits for quantum phase estimation of a molecular Hamiltonian in quantum chemistry by using variational optimization of quantum circuits solely on classical computers. The…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
The quantum imaginary time evolution (QITE) methodology was developed to overcome a critical issue as regards non-unitarity in the implementation of imaginary time evolution on a quantum computer. QITE has since been used to approximate…
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…
The multisilce method is an important algorithm for electron diffraction and image simulations in transmission electron microscopy. We have proposed a quantum algorithm of the multislice method based on quantum circuit model previously. In…
We apply a hybrid evolutionary algorithm to minimize the depth of circuits in quantum computing. More specifically, we evaluate two different variants of the algorithm. In the first approach, we combine the evolutionary algorithm with an…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…