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We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Quantum Computing (QC) offers outstanding potential for molecular characterization and drug discovery, particularly in solving complex properties like the Ground State Energy (GSE) of biomolecules. However, QC faces challenges due to…
Finding the ground state of a Hamiltonian system is of great significance in many-body quantum physics and quantum chemistry. We propose an improved iterative quantum algorithm to prepare the ground state of a Hamiltonian. The crucial point…
We propose a general-purpose quantum algorithm for preparing ground states of quantum Hamiltonians from a given trial state. The algorithm is based on techniques recently developed in the context of solving the quantum linear systems…
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…
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
We use the Variational Quantum Eigensolver (VQE) as implemented in the Qiskit software package to compute the ground state energy of small molecules derived from water, H$_2$O, and hydrogen cyanide, HCN. The work aims to benchmark…
Quantum computing presents a promising path toward precise quantum chemical simulations, particularly for systems that challenge classical methods. This work investigates the performance of the Variational Quantum Eigensolver (VQE) in…
Quantum chemistry and materials is one of the most promising applications of quantum computing. Yet much work is still to be done in matching industry-relevant problems in these areas with quantum algorithms that can solve them. Most…
We propose a quantum algorithm, inspired by ADAPT-VQE, to variationally prepare the ground state of a quantum Hamiltonian, with the desirable property that if it fails to find the ground state, it still yields a physically meaningful…
In this review, we give an overview of the proposed applications in the early-FTQC (EFTQC) era. Starting from the error correction architecture for EFTQC device, we first review the recently developed space-time efficient analogue rotation…
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,…
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…
Quantum systems have historically been formidable to simulate using classical computational methods, particularly as the system size grows. In recent years, advancements in quantum computing technology have offered new opportunities for…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
While ground-state preparation is expected to be a primary application of quantum computers, it is also an essential subroutine for many fault-tolerant algorithms. In early fault-tolerant regimes, logical measurements remain costly,…
A series of papers has introduced the Heuristic Rating Estimation method, which evaluates a set of alternatives based on pairwise comparisons and the weights of reference alternatives. We formulate the conditions under which the HRE method…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
Quantum Amplitude Estimation (QAE) can achieve a quadratic speed-up for applications classically solved by Monte Carlo simulation. A key requirement to realize this advantage is efficient state preparation. If state preparation is too…