Related papers: OpenFermion: The Electronic Structure Package for …
Quantum simulation of the interactions of fermions and bosons -- the fundamental particles of nature -- is essential for modeling complex quantum systems in material science, chemistry and high-energy physics and has been proposed as a…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Many-body open quantum systems (OQS) have a profound impact on various subdisciplines of physics, chemistry, and biology. Thus, the development of a computer program capable of accurately, efficiently, and versatilely simulating many-body…
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…
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…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
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…
Accurate models for open quantum systems -- quantum states that have non-trivial interactions with their environment -- may aid in the advancement of a diverse array of fields, including quantum computation, informatics, and the prediction…
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia package we have developed for working with automated electronic…
Quantum simulation is a rapidly evolving tool with great potential for research at the frontiers of physics, and is particularly suited to be used in computationally intensive lattice simulations, such as problems with non-equilibrium. In…
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…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
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…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
Quantum computing's transition from theory to reality has spurred the need for novel software tools to manage the increasing complexity, sophistication, toil, and fallibility of quantum algorithm development. We present Qualtran, an…
Performing large-scale, accurate quantum simulations of many-fermion systems is a central challenge in quantum science, with applications in chemistry, materials, and high-energy physics. Despite significant progress, realizing generic…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
Due to the fragility of quantum mechanical effects, real quantum computers are plagued by frequent noise effects that cause errors during computations. Quantum error-correcting codes address this problem by providing means to identify and…