相关论文: Uquantchem: A versatile and easy to use Quantum Ch…
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…
The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed…
Scientific applications are starting to explore the viability of quantum computing. This exploration typically begins with quantum simulations that can run on existing classical platforms, albeit without the performance advantages of real…
Biochemical reaction models describing subcellular processes generally come with a large uncertainty. To be able to account for this during the modeling process, we have developed the R-package UQSA, performing uncertainty quantification…
As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry…
This paper introduces a vision for Quantum Software Development lifecycle, proposing a hybrid full-stack iterative model that integrates quantum and classical computing. Addressing the current challenges in Quantum Computing (QC) such as…
ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…
Recent computations involving quantum processing units (QPUs) have demonstrated a series of challenges inherent to hybrid classical-quantum programming, compilation, execution, and verification and validation. Despite considerable progress,…
TREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable and efficient method of storing and…
Various strategies to implement efficiently QMC simulations for large chemical systems are presented. These include: i.) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel…
By leveraging quantum-mechanical properties like superposition, entanglement, and interference, quantum computing (QC) offers promising solutions for problems that classical computing has not been able to solve efficiently, such as drug…
In recent years, interest in quantum computing has increased due to technological advances in quantum hardware and algorithms. Despite the promises of quantum advantage, the applicability of quantum devices has been limited to few qubits on…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
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…
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…
Quantum computing is increasingly practiced through programming, yet most educational offerings emphasize algorithmic or framework-level use rather than software engineering concerns such as testing, abstraction, tooling, and lifecycle…
Within the last decade much progress has been made in the experimental realisation of quantum computing hardware based on a variety of physical systems. Rapid progress has been fuelled by the conviction that sufficiently powerful quantum…
Quantum computers are becoming a reality and numerous quantum computing applications with a near-term perspective (e.g., for finance, chemistry, machine learning, and optimization) and with a long-term perspective (e.g., for cryptography or…
Unitary Coupled Cluster (UCC) approaches are an appealing route to utilising quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as…