Related papers: QDK/Chemistry: A Modular Toolkit for Quantum Chemi…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Quantum computers are becoming a reality and numerous quantum computing applications with a near-term perspective (e.g., for finance, chemistry, machine learning, and optimization) and with a long-term perspective (e.g., for cryptography or…
The quantum computer has become contemporary reality, with the first two-qubit machine of mere decades ago transforming into cloud-accessible devices with tens, hundreds, or -- in a few cases -- even thousands of qubits. While such hardware…
Quantum computing has the potential to surpass the capabilities of current classical computers when solving complex problems. Combinatorial optimization has emerged as one of the key target areas for quantum computers as problems found in…
In the expanding field of Quantum Computing (QC), efficient and seamless integration of QC and high performance computing (HPC) elements (e.g., quantum hardware, classical hardware, and software infrastructure on both sides) plays a crucial…
This Perspective focuses on the several overlaps between quantum algorithms and Monte Carlo methods in the domains of physics and chemistry. We will analyze the challenges and possibilities of integrating established quantum Monte Carlo…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…
We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data…
There exist various Software Development Kits (SDKs) tailored to different quantum computing platforms. These are known as Quantum SDKs (QSDKs). Examples include but are not limited to Qiskit, Cirq, and PennyLane. However, this diversity…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
Quantum Chemistry (QC) is one of the most promising applications of Quantum Computing. However, present quantum processing units (QPUs) are still subject to large errors. Therefore, noisy intermediate-scale quantum (NISQ) hardware is…
Quantum computing is a rapidly emerging and promising field that has the potential to revolutionize numerous research domains, including drug design, network technologies and sustainable energy. Due to the inherent complexity and divergence…
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…
Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…
By leveraging quantum-mechanical properties like superposition, entanglement, and interference, quantum computing (QC) offers promising solutions for problems that classical computing has not been able to solve efficiently, such as drug…
Quantum computing (QC) introduces a novel mode of computation with the possibility of greater computational power that remains to be exploited - presenting exciting opportunities for high performance computing (HPC) applications. However,…
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…