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In recent years, applications of quantum simulation have been developed to study properties of strongly interacting theories. This has been driven by two factors: on the one hand, needs from theorists to have access to physical observables…
Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…
Quantum computing (QC) has the potential to revolutionise the future of scientific simulations. To harness the capabilities that QC offers, we can integrate it into hybrid quantum-classical simulations, which can boost the capabilities of…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Quantum computing promises revolutionary advances in modeling materials and molecules. However, the up-to-date runtime estimates for utility-scale applications on certain quantum hardware systems are in the order of years rendering quantum…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, ByteQC, a fully-functional and efficient package for…
Quantum computing holds promise across various fields, particularly with the advent of Noisy Intermediate-Scale Quantum (NISQ) devices, which can outperform classical supercomputers in specific tasks. However, challenges such as noise and…
We investigate the feasibility of extracting infinite volume scattering phase shift on quantum computers in a simple one-dimensional quantum mechanical model, using the formalism established in Ref.~\cite{Guo:2023ecc} that relates the…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
Quantum computers are promising powerful computers for solving complex problems, but access to real quantum hardware remains limited due to high costs. Although the software simulators on CPUs/GPUs such as Qiskit, ProjectQ, and Qsun offer…
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…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
We employ quantum circuit learning to simulate quantum field theories (QFTs). Typically, when simulating QFTs with quantum computers, we encounter significant challenges due to the technical limitations of quantum devices when implementing…