Related papers: QDK/Chemistry: A Modular Toolkit for Quantum Chemi…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
We introduce QCLAB, an object-oriented MATLAB toolbox for constructing, representing, and simulating quantum circuits. Designed with an emphasis on numerical stability, efficiency, and performance, QCLAB provides a reliable platform for…
Realizing a conceptual quantum algorithm on an actual physical device necessitates the algorithm's quantum circuit description to undergo certain transformations in order to adhere to all constraints imposed by the hardware. In this regard,…
This paper presents a comprehensive software stack architecture for integrating quantum computing (QC) capabilities with High-Performance Computing (HPC) environments. While quantum computers show promise as specialized accelerators for…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational…
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 computing is expected to have transformative influences on many domains, but its practical deployments on industry problems are underexplored. We focus on applying quantum computing to operations management problems in industry, and…
Quantum computers use quantum mechanical phenomena to perform conventionally intractable calculations for specific problems. Despite being universal machines, quantum computers are not expected to replace classical computers, but rather, to…
Progress towards quantum utility in chemistry requires not only algorithmic advances, but also the identification of chemically meaningful problems whose electronic structure fundamentally challenges classical methods. Here, we introduce a…
Quantum computing provides computational advantages in various domains. To benefit from these advantages complex hybrid quantum applications must be built, which comprise both quantum and classical programs. Engineering these applications…
Quantum computers have demonstrated utility in simulating quantum systems beyond brute-force classical approaches. As the community builds on these demonstrations to explore using quantum computing for applied research, algorithms and…
Computational models are an essential tool for the design, characterization, and discovery of novel materials. Hard computational tasks in materials science stretch the limits of existing high-performance supercomputing centers, consuming…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
One of the most challenging and recurring problems when modelling plasmas is the lack of data on key atomic and molecular reactions that drive plasma processes. Even when there are data for some reactions, complete and validated datasets of…
Quantum computing (QC) is anticipated to provide a speedup over classical HPC approaches for specific problems in optimization, simulation, and machine learning. With the advances in quantum computing toward practical applications, the need…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
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…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…