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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 rapid advancements in quantum computing necessitate a scientific and rigorous approach to the construction of a corresponding software ecosystem, a topic underexplored and primed for systematic investigation. This chapter takes an…
Quantum random sampling is the leading proposal for demonstrating a computational advantage of quantum computers over classical computers. Recently, first large-scale implementations of quantum random sampling have arguably surpassed the…
Quantum computing exploits quantum phenomena such as superposition and entanglement to realize a form of parallelism that is not available to traditional computing. It offers the potential of significant computational speed-ups in quantum…
Quantum bits have technological imperfections. Additionally, the capacity of a component that can be implemented feasibly is limited. Therefore, distributed quantum computation is required to scale up quantum computers. This dissertation…
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 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.…
Combinatorial optimization is considered a promising class of problems in which quantum computers can show significant advantages. However, problems of practical relevance typically have more variables than current or foreseeable quantum…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
The use of quantum processing units (QPUs) promises speed-ups for solving computational problems, but the quantum devices currently available possess only a very limited number of qubits and suffer from considerable imperfections. One…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Quantum computing promises to provide the next step up in computational power for diverse application areas. In this review, we examine the science behind the quantum hype, and the breakthroughs required to achieve true quantum advantage in…
The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
This work deals with the optimization of computer programs targeting Graphics Processing Units (GPUs). The goal is to lift, from programmers to optimizing compilers, the heavy burden of determining program details that are dependent on the…
The recent development of quantum computing, which uses entanglement, superposition, and other quantum fundamental concepts, can provide substantial processing advantages over traditional computing. These quantum features help solve many…
QCMPI is a quantum computer (QC) simulation package written in Fortran 90 with parallel processing capabilities. It is an accessible research tool that permits rapid evaluation of quantum algorithms for a large number of qubits and for…