Related papers: From Classical to Quantum and Back: Hamiltonian Ad…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it…
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.…
Path integral molecular dynamics simulations, combined with an ab initio evaluation of interactions using electronic structure theory, incorporate the quantum mechanical nature of both the electrons and nuclei, which are essential to…
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 chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
Solving partial differential equations for extremely large-scale systems within a feasible computation time serves in accelerating engineering developments. Quantum computing algorithms, particularly the Hamiltonian simulations, present a…
Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…
We provide a new paradigm for quantum simulation that is based on path integration that allows quantum speedups to be observed for problems that are more naturally expressed using the path integral formalism rather than the conventional…
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…
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…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
This paper is a generalization of previous work on the use of classical canonical transformations to evaluate Hamiltonian path integrals for quantum mechanical systems. Relevant aspects of the Hamiltonian path integral and its measure are…
Current technologies in quantum-based communications bring a new integration of quantum data with classical data for hybrid processing. However, the frameworks of these technologies are restricted to a single classical or quantum task,…
Classical simulation of quantum systems plays an important role in the study of many-body phenomena and in the benchmarking and verification of quantum technologies. Exact simulation is often limited to small systems because the dimension…
A strong analog classical simulation of general quantum evolution is proposed, which serves as a novel scheme in quantum computation and simulation. The scheme employs the approach of geometric quantum mechanics and quantum informational…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…