Related papers: QREChem: Quantum Resource Estimation Software for …
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…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
Quantum computing, a prominent non-Von Neumann paradigm beyond Moore's law, can offer superpolynomial speedups for certain problems. Yet its advantages in efficiency for tasks like machine learning remain under investigation, and quantum…
While quantum computers promise to solve some scientifically and commercially valuable problems thought intractable for classical machines, delivering on this promise will require a large-scale quantum machine. Understanding the impact of…
Quantum-classical interfaces (QCIs) for fault-tolerant quantum computing must manage simultaneous, real-time decoding across thousands to millions of logical qubits. Scaling these architectures necessitates sharing expensive decoding…
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…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
As quantum computing technology advances, the need for optimized arithmetic circuits continues to grow. This paper presents the implementation and resource estimation of a library of quantum arithmetic algorithms, including addition,…
Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
Research in software engineering is essential for improving development practices, leading to reliable and secure software. Leveraging the principles of quantum physics, quantum computing has emerged as a new computational paradigm that…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Achieving high-precision measurements on near-term quantum devices is critical for advancing quantum computing applications. Quantum computers suffer from high readout errors, making quantum simulations with high accuracy requirements…
Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to…
Demonstrating quantum advantage has been a pressing challenge in the field. Most claimed quantum speedups rely on a subroutine in which classical information can be accessed in a coherent quantum manner, which imposes a crucial constraint…
Approximation errors must be taken into account when compiling quantum programs into a low-level gate set. We present a methodology that tracks such errors automatically and then optimizes accuracy parameters to guarantee a specified…
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…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…