Related papers: OpenFermion: The Electronic Structure Package for …
The strategic demand for quantum hardware currently outpaces the availability of near-term devices, necessitating high-performance software emulators to validate novel protocols. We introduce Hyperion, a massively parallel, GPU-accelerated…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
In ab-initio electronic structure simulations, fermion-to-qubit mappings represent the initial encoding step of the fermionic problem into qubits. This work introduces a physically-inspired method for constructing mappings that…
Quantum Hamiltonian simulation, which simulates the evolution of quantum systems and probes quantum phenomena, is one of the most promising applications of quantum computing. Recent experimental results suggest that Hamiltonian-oriented…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
Open quantum systems are ubiquitous in the physical sciences, with widespread applications in the areas of chemistry, condensed matter physics, material science, optics, and many more. Not surprisingly, there is significant interest in…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
In this work, we propose a framework in the form of a Python package, specifically designed for the analysis of Quantum Machine Learning models. This framework is based on the PennyLane simulator and facilitates the evaluation and training…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
The mapping of fermionic states onto qubit states, as well as the mapping of fermionic Hamiltonian into quantum gates enables us to simulate electronic systems with a quantum computer. Benefiting the understanding of many-body systems in…
We present Qibo, a new open-source software for fast evaluation of quantum circuits and adiabatic evolution which takes full advantage of hardware accelerators. The growing interest in quantum computing and the recent developments of…
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical…
High-fidelity quantum simulations demand hardware-software co-design architectures, which are crucial for adapting to complex problems such as strongly correlated dynamics in condensed matter. By leveraging co-design strategies, we can…
Quantum computing offers a new paradigm for advancing high-energy physics research by enabling novel methods for representing and reasoning about fundamental quantum mechanical phenomena. Realizing these ideals will require the development…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
We propose and analyze an approach to realize quantum computation and simulation using fermionic particles under quantum gas microscopes. Our work is inspired by a recent experimental demonstration of large-scale quantum registers, where…
Artificial-intelligence (AI) agent frameworks have been developed for autonomous scientific simulations, but most current agent frameworks are tailored to a single or a small set of software packages. Herein, FermiLink, a unified and…
In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree-Fock calculations to state of the art First principles Extended Lagrangian…
Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…