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Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
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…
Quantum phase estimation (QPE) is a key quantum algorithm, which has been widely studied as a method to perform chemistry and solid-state calculations on future fault-tolerant quantum computers. Recently, several authors have proposed…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
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 phase estimation (QPE) is one of the core algorithms for quantum computing. It has been extensively studied and applied in a variety of quantum applications such as the Shor's factoring algorithm, quantum sampling algorithms and the…
We compare several quantum phase estimation (QPE) protocols intended for early fault-tolerant quantum computers (EFTQCs) in the context of models of their implementations on a surface code architecture. We estimate the logical and physical…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
Dynamical response functions are fundamental quantities to describe the excited-state properties in quantum many-body systems. Quantum algorithms have been proposed to evaluate these quantities by means of quantum phase estimation (QPE),…
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Quantum-centric supercomputing (in which a quantum processor samples the dominant electronic configurations and classical high-performance computing resources perform the diagonalisation) is emerging as a practical route to correlated…
We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combing NISQ-era quantum and classical computers. From…
Quantum Phase Estimation (QPE) is a cornerstone algorithm in quantum computing, with applications ranging from integer factorization to quantum chemistry simulations. However, the resource demands of standard QPE, which require a large…
The Quantum Phase Difference Estimation (QPDE) algorithm, as an extension of the Quantum Phase Estimation (QPE), is a quantum algorithm designed to compute the differences of two eigenvalues of a unitary operator by exploiting the quantum…
Under suitable assumptions, the quantum phase estimation (QPE) algorithm is able to achieve Heisenberg-limited precision scaling in estimating the ground state energy. However, QPE requires a large number of ancilla qubits and large circuit…
Many researchers have been heavily investigated on quantum phase estimation (QPE) algorithms to find the unknown phase, since QPE is the core building block of the most quantum algorithms such as the Shor's factoring algorithm, quantum…