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The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap…
Non-equilibrium quantum transport is crucial to technological advances ranging from nanoelectronics to thermal management. In essence, it deals with the coherent transfer of energy and (quasi-)particles through quantum channels between…
The Suzuki-Trotter decomposition, which digitalizes quantum time evolution, provides a promising framework for simulating quantum dynamics on quantum hardware and exploring quantum advantage over classical computation. However, conventional…
Distributed quantum computation is often proposed to increase the scalability of quantum hardware, as it reduces cooperative noise and requisite connectivity by sharing quantum information between distant quantum devices. However, such…
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…
The distance-minimizing data-driven computational mechanics has great potential in engineering applications by eliminating material modeling error and uncertainty. In this computational framework, the solution-seeking procedure relies on…
We present GPUQT, a quantum transport code fully implemented on graphics processing units. Using this code, one can obtain intrinsic electronic transport properties of large systems described by a real-space tight-binding Hamiltonian…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
Quantum optimization is the most mature quantum computing technology to date, providing a promising approach towards efficiently solving complex combinatorial problems. Methods such as adiabatic quantum computing (AQC) have been employed in…
Noisy Intermediate-Scale Quantum (NISQ) computers are entering an era in which they can perform computational tasks beyond the capabilities of the most powerful classical computers, thereby achieving "Quantum Supremacy", a major milestone…
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Although there have been remarkable advances in quantum computing (QC), it remains crucial to simulate quantum programs using classical large-scale parallel computing systems to validate quantum algorithms, comprehend the impact of noise,…
Rapid advancements in cloud based platforms providing access to quantum computing capabilities have opened up several challenges for efficient usage of these highly delicate and costly devices. Although most of the current systems use a…
Quantum computational sensing (QCS) combines quantum sensing with quantum computing to extract task-relevant information from the physical world. QCS can in principle achieve an accuracy advantage for specific tasks versus the alternative…
We develop a high-performance tensor-based simulator for random quantum circuits(RQCs) on the new Sunway supercomputer. Our major innovations include: (1) a near-optimal slicing scheme, and a path-optimization strategy that considers both…
We point out that superconducting quantum computers are prospective for the simulation of the dynamics of spin models far from equilibrium, including nonadiabatic phenomena and quenches. The important advantage of these machines is that…
Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
Neutral atom (NA) quantum systems are emerging as a leading platform for quantum computation, offering superior or competitive qubit count and gate fidelity compared to superconducting circuits and ion traps. However, the unique features of…
In dynamic quantum circuits, classical information from mid-circuit measurements is fed forward during circuit execution. This emerging capability of quantum computers confers numerous advantages that can enable more efficient and powerful…