相关论文: A Quantum Multi-Programming Framework to Maximize …
Quantum linear system (QLS) algorithms offer the potential to solve large-scale linear systems exponentially faster than classical methods. However, applying QLS algorithms to real-world problems remains challenging due to issues such as…
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one…
Recent computations involving quantum processing units (QPUs) have demonstrated a series of challenges inherent to hybrid classical-quantum programming, compilation, execution, and verification and validation. Despite considerable progress,…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
In the present work, we present a hybrid quantum-classical workflow aimed at improving the accuracy of alchemical free energy (AFE) predictions by incorporating configuration interaction (CI) simulations using the book-ending correction…
Quantum computing, a prominent non-Von Neumann paradigm beyond Moore's law, can offer superpolynomial speedups for certain problems. Yet its advantages in efficiency for tasks like machine learning remain under investigation, and quantum…
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied…
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
While recent breakthroughs have proven the ability of noisy intermediate-scale quantum (NISQ) devices to achieve quantum advantage in classically-intractable sampling tasks, the use of these devices for solving more practically relevant…
Quantum computing is expected to have transformative influences on many domains, but its practical deployments on industry problems are underexplored. We focus on applying quantum computing to operations management problems in industry, and…
The National Energy Research Scientific Computing Center (NERSC), as the high-performance computing (HPC) facility for the Department of Energy's Office of Science, recognizes the essential role of quantum computing in its future mission.…
In this manuscript, we calculate the ground state energy of benzene under spatial deformations by using the variational quantum eigensolver (VQE). The primary goal of the study is estimating the feasibility of using quantum computing…
We present a theoretical framework for universal single-qutrit control in asymmetric-top molecules, advancing molecular quantum information processing. In this approach, the qutrit is encoded in three rotational eigenstates, with an…
As quantum hardware advances, integrating quantum processing units (QPUs) into HPC environments and managing diverse infrastructure and software stacks becomes increasingly essential. Pilot-Quantum addresses these challenges as a middleware…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…