Related papers: Q# and NWChem: Tools for Scalable Quantum Chemistr…
Quantum computing promises revolutionary advances in modeling materials and molecules. However, the up-to-date runtime estimates for utility-scale applications on certain quantum hardware systems are in the order of years rendering quantum…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
With the potential of quantum algorithms to solve intractable classical problems, quantum computing is rapidly evolving and more algorithms are being developed and optimized. Expressing these quantum algorithms using a high-level language…
The variational quantum eigensolver is a promising way to solve the Schr\"odinger equation on a noisy intermediate-scale quantum (NISQ) computer, while its success relies on a well-designed wavefunction ansatz. Compared to physically…
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…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum computing is fast evolving as a technology due to recent advances in hardware, software, as well as the development of promising applications. To use this technology for solving specific problems, a suitable quantum algorithm has to…
Quantum computing (QC) holds the potential to solve classically intractable problems. Although there has been significant progress towards the availability of quantum hardware, a software infrastructure to integrate them is still missing.…
This paper presents the definition and implementation of a quantum computer architecture to enable creating a new computational device - a quantum computer as an accelerator. In this paper, we present explicitly the idea of a 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…
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…
This paper presents the definition and implementation of a quantum computer architecture to enable creating a new computational device - a quantum computer as an accelerator In this paper, we present explicitly the idea of a quantum…
Recent developments in quantum hardware indicate that systems featuring more than 50 physical qubits are within reach. At this scale, classical simulation will no longer be feasible and there is a possibility that such quantum devices may…
Quantum computing not only holds the potential to solve long-standing problems in quantum physics, but also to offer speed-ups across a broad spectrum of other fields. However, due to the noise and the limited scale of current quantum…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Quantum computing is being increasingly adopted for solving classically intractable problems across various domains. However, the availability of accessible and scalable software frameworks remains essential for practical experimentation…
Quantum++ is a modern general-purpose multi-threaded quantum computing library written in C++11 and composed solely of header files. The library is not restricted to qubit systems or specific quantum information processing tasks, being…
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…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
Computational chemistry tools are widely used to study the behaviour of chemical phenomena. Yet, the complexity of these tools can make them inaccessible to non-specialists and challenging even for experts. In this work, we introduce El…