Related papers: Uquantchem: A versatile and easy to use Quantum Ch…
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…
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…
Quantum Computers offer an intriguing challenge in modern Computer Science. With the inevitable physical limitations to Moore's Law, quantum hardware provides avenues to solve grander problems faster by utilizing Quantum Mechanical…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
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…
Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era's…
This review is designed to introduce mathematicians and computational scientists to quantum computing (QC) through the lens of uncertainty quantification (UQ) by presenting a mathematically rigorous and accessible narrative for…
Quantum computing is getting increasing interest from both academia and industry, and the quantum software landscape has been growing rapidly. The quantum software stack comprises quantum programs, implementing algorithms, and platforms…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Classical program analysis techniques, such as abstract interpretation and symbolic execution, are essential for ensuring software correctness, optimizing performance, and enabling compiler optimizations. However, these techniques face…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
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…
The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited…
Achieving high-performance computation on quantum systems presents a formidable challenge that necessitates bridging the capabilities between quantum hardware and classical computing resources. This study introduces an innovative…
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…
We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an…
We present ScaffCC, a scalable compilation and analysis framework based on LLVM, which can be used for compiling quantum computing applications at the logical level. Drawing upon mature compiler technologies, we discuss similarities and…