Related papers: High Performance Quantum Emulation for Chemistry A…
Practical applicability of quantum optimisation on near term devices is constrained by limited qubit counts and hardware noise, which restricts the scalability of quantum optimisation algorithms for combinatorial problems. The simulation of…
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
Quantum information science harnesses the principles of quantum mechanics to realize computational algorithms with complexities vastly intractable by current computer platforms. Typical applications range from quantum chemistry to…
High-Performance Computing (HPC) platforms enable scientific software to achieve breakthroughs in many research fields such as physics, biology, and chemistry, by employing Research Software Engineering (RSE) techniques. These include 1)…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
Simulating the time evolution of a physical system at quantum mechanical levels of detail -- known as Hamiltonian Simulation (HS) -- is an important and interesting problem across physics and chemistry. For this task, algorithms that run on…
Full-state quantum circuit simulation requires exponentially increased memory size to store the state vector as the number of qubits scales, presenting significant limitations in classical computing systems. Our paper introduces BMQSim, a…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
The Variational Quantum Eigensolver (VQE) is a promising quantum algorithm for applications in chemistry within the Noisy Intermediate-Scale Quantum (NISQ) era. The ability for a quantum computer to simulate electronic structures with high…
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…
The area of quantum circuit simulation has attracted a lot of attention in recent years. However, due to the exponentially increasing computational costs, assessing and validating these models on large datasets poses significant obstacles.…
To address the growing needs for scalable High Performance Computing (HPC) and Quantum Computing (QC) integration, we present our HPC-QC full stack framework and its hybrid workload development capability with modular…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
Quantum simulation, the simulation of quantum processes on quantum computers, suggests a path forward for the efficient simulation of problems in condensed-matter physics, quantum chemistry, and materials science. While the majority of…
Effective quantum computation relies upon making good use of the exponential information capacity of a quantum machine. A large barrier to designing quantum algorithms for execution on real quantum machines is that, in general, it is…
Quantum emulators play an important role in the development and testing of quantum algorithms, especially given the limitations of the current FTQC era. Developing high-speed, memory-optimized quantum emulators is a growing research trend,…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…
It is imperative that useful quantum computers be very difficult to simulate classically; otherwise classical computers could be used for the applications envisioned for the quantum ones. Perfect quantum computers are unarguably…