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In multi-task remote inference systems, an intelligent receiver (e.g., command center) performs multiple inference tasks (e.g., target detection) using data features received from several remote sources (e.g., edge devices). Key challenges…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve…
An iterative algorithm is adopted to construct approximate representations of matrices describing the scattering properties of arbitrary objects. The method is based on the implicit evaluation of scattering responses from iteratively…
The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…
We assess the performance of the Quantum Flow (QFlow) algorithm employing cost-effective solvers based on the unitary coupled-cluster ansatz with single and double excitations (QFlow-SD). The resulting energies are benchmarked against those…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Artificial neural network has achieved unprecedented success in the medical domain. This success depends on the availability of massive and representative datasets. However, data collection is often prevented by privacy concerns and people…
This paper presents a novel {\em Interpolated Factored Green Function} method (IFGF) for the accelerated evaluation of the integral operators in scattering theory and other areas. Like existing acceleration methods in these fields, the IFGF…
In this paper, we propose Fourier pseudospectral methods to solve the variable-order space fractional wave equation and develop an accelerated matrix-free approach for its effective implementation. In constant-order cases, our methods can…
Rigorous quantum dynamics calculations provide essential insights into complex scattering phenomena across atomic and molecular physics, chemical reaction dynamics, and astrochemistry. However, the application of the gold-standard quantum…
In this paper, a new fractional step method is proposed for simulating stiff and nonstiff chemically reacting flows. In stiff cases, a well-known spurious numerical phenomenon, i.e. the incorrect propagation speed of discontinuities, may be…
This paper proposes an efficient potential and viscous flow decomposition method for wave-structure interaction simulation with single-phase potential flow wave models and two-phase Computational Fluid Dynamics (CFD) solvers. The potential…
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…
The emergence of artificial intelligence (AI) accelerators like NVIDIA Tensor Cores offers new opportunities to speed up tensor-heavy scientific computations. However, applying them to quantum chemistry is challenging due to strict accuracy…
In this paper, we develop a novel numerical framework, namely the stochastic interacting particle-field method with particle-in-cell acceleration (SIPF-PIC), for the efficient simulation of the three-dimensional (3D) parabolic-parabolic…
Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Using different configurations of applied strong driving and weak probe fields, we find that only a single three-level superconducting quantum circuit (SQC) is enough to realize amplification, attenuation and frequency conversion of…