Related papers: High Performance Quantum Emulation for Chemistry A…

While quantum algorithms for simulation exhibit better asymptotic scaling than their classical counterparts, they currently cannot be implemented on real-world devices. Instead, chemists and computer scientists rely on costly classical…

We develop a resource efficient step-merged quantum imaginary time evolution approach (smQITE) to solve for the ground state of a Hamiltonian on quantum computers. This heuristic method features a fixed shallow quantum circuit depth along…

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…

We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…

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…

Rapid advances in quantum computing technology lead to an increasing need for software simulators that enable both algorithm design and the validation of results obtained from quantum hardware. This includes calculations that aim at probing…

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…

The ability to simulate a fermionic system on a quantum computer is expected to revolutionize chemical engineering, materials design, nuclear physics, to name a few. Thus, optimizing the simulation circuits is of significance in harnessing…

Decoherence and gate errors severely limit the capabilities of state-of-the-art quantum computers. This work introduces a strategy for reference-state error mitigation (REM) of quantum chemistry that can be straightforwardly implemented on…

The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…

Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz…

Quantum chemistry provides a target for quantum simulation of considerable scientific interest and industrial importance. The majority of algorithms to date have been based on a second-quantized representation of the electronic structure…

We introduce QuEST, the Quantum Exact Simulation Toolkit, and compare it to ProjectQ, qHipster and a recent distributed implementation of Quantum++. QuEST is the first open source, OpenMP and MPI hybridised, GPU accelerated simulator of…

The prospect of quantum computing with a potential exponential speed-up compared to classical computing identifies it as a promising method in the search for alternative future High Energy Physics (HEP) simulation approaches. HEP…

Simulation of materials is one of the most promising applications of quantum computers. On near-term hardware the crucial constraint on these simulations is circuit depth. Many quantum simulation algorithms rely on a layer of unitary…

Achieving high-performance computation on quantum systems presents a formidable challenge that necessitates bridging the capabilities between quantum hardware and classical computing resources. This study introduces an innovative…

Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…

Large language models (LLMs) have been widely deployed for online generative services, where numerous LLM instances jointly handle workloads with fluctuating request arrival rates and variable request lengths. To efficiently execute…