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Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
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…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
Quantum computing is a winsome field that concerns with the behaviour and nature of energy at the quantum level to improve the efficiency of computations. In recent years, quantum computation is receiving much attention for its capability…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Quantum computers have the potential to deliver speed-ups for solving certain important problems that are intractable for classical counterparts, making them a promising avenue for advancing modern computation. However, many quantum…
We run a numerical linked-cluster expansion with a quantum algorithm (NLCE+QA), computing ground-state energies and one quasi-particle dispersions in the thermodynamic limit using a 20-qubit trapped-ion quantum processing unit (QPU). The…
Recent advances in quantum computing and their increased availability has led to a growing interest in possible applications. Among those is the solution of partial differential equations (PDEs) for, e.g., material or flow simulation.…
Current gate-based quantum computers have the potential to provide a computational advantage if algorithms use quantum hardware efficiently. To make combinatorial optimization more efficient, we introduce the Filtering Variational Quantum…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods but are hypothesized to be the ideal use case for quantum computing. To date, no quantum computer has…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
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…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
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)…
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…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…