Related papers: Chemically decisive benchmarks on the path to quan…
Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
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…
We present a quantum chemistry benchmark for noisy intermediate-scale quantum computers that leverages the variational quantum eigensolver, active space reduction, a reduced unitary coupled cluster ansatz, and reduced density purification…
The QED-C suite of Application-Oriented Benchmarks provides the ability to gauge performance characteristics of quantum computers as applied to real-world applications. Its benchmark programs sweep over a range of problem sizes and inputs,…
Quantum computers promise scalable treatments of electronic structure, yet applying variational quantum eigensolvers (VQE) on realistic drug-like molecules remains constrained by the performance limitations of near-term quantum hardwares. A…
We introduce AppQSim, a benchmarking suite for quantum computers focused on applications of Hamiltonian simulation. We consider five different settings for which we define a precise task and score: condensed matter and material simulation…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
In light of major developments over the past decades in both quantum computing and simulations on classical hardware, it is a serious challenge to identify a real-world problem where quantum advantage is expected to appear. In quantum…
Benchmarking the performance of quantum optimization algorithms is crucial for identifying utility for industry-relevant use cases. Benchmarking processes vary between optimization applications and depend on user-specified goals. The…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
The selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space selection is a key to unlock the potential of…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…