Related papers: Quantum-HPC hybrid computation of biomolecular exc…
We demonstrate quantum simulations of strongly correlated nuclear many-body systems on the RIKEN-Quantinuum Reimei trapped-ion quantum computer, targeting ground states of oxygen, calcium, and nickel isotopes. By combining a hard-core-boson…
Quantum computers must operate in concert with classical computers to deliver on the promise of quantum advantage for practical problems. To achieve that, it is important to understand how quantum and classical computing can interact…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
The complexity of biological systems, governed by molecular interactions across hierarchical scales, presents a challenge for computational modeling. While advances in multiomic profiling have enabled precise measurements of biological…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
We investigate the quantum equation of motion (qEOM), a hybrid quantum-classical algorithm for computing excitation properties of a fermionic many-body system, with a particular emphasis on the strong-coupling regime. The method is designed…
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a…
We define some of the programming and system-level challenges facing the application of quantum processing to high-performance computing. Alongside barriers to physical integration, prominent differences in the execution of quantum and…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
Digital quantum computers offer a promising route for studying complex many-body systems that are otherwise inaccessible by their classical counterparts. Capabilities including mid-circuit measurements and feedback allow for simulating the…
We discuss a Quantum-Enhanced Computing Continuum, a heterogeneous, hybrid architecture that integrates quantum processing units (QPUs) within an Edge-Cloud-HPC fabric. Promote sustainability by shifting from performance to "energy-aware…
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 advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…