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A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photoelectron/ UV-VIS absorption spectra, as well as time-dependent properties for non-adiabatic vibronic models, going beyond the…
Mathematical modeling of lithium-ion batteries (LiBs) is a primary challenge in advanced battery management. This paper proposes two new frameworks to integrate physics-based models with machine learning to achieve high-precision modeling…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Ultrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis, molecular optoelectronics, and organic…
We present a discontinuous Galerkin-finite-difference hybrid scheme that allows high-order shock capturing with the discontinuous Galerkin method for general relativistic magnetohydrodynamics. The hybrid method is conceptually quite simple.…
We report results for simulating an effective field theory to compute the binding energy of the deuteron nucleus using a hybrid algorithm on a trapped-ion quantum computer. Two increasingly complex unitary coupled-cluster ansaetze have been…
We calibrate a (3+1)-dimensional multistage hybrid framework using the measured pseudo-rapidity distribution of charged particles and rapidity distribution of net protons for central Au+Au collisions at $\sqrt{s_{\rm…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Hybrid atom-photon gates play an important role for the realization of a quantum interface capable of mapping atomic states to photons for communication across quantum networks. Here, we propose a feasible theoretical scheme for…
An efficient nonlinear multigrid method for a mixed finite element method of the Darcy-Forchheimer model is constructed in this paper. A Peaceman-Rachford type iteration is used as a smoother to decouple the nonlinearity from the divergence…
Electrocardiogram (ECG) analysis plays a crucial role in diagnosing cardiovascular diseases, but accurate interpretation of these complex signals remains challenging. This paper introduces a novel multimodal framework(GAF-FusionNet) for ECG…
A collision-based hybrid algorithm for the discrete ordinates approximation of the neutron transport equation is extended to the multigroup setting. The algorithm uses discrete energy and angle grids at two different resolutions and…
Evaluating the entanglement spectrum is essential for characterizing exotic quantum phases such as quantum criticality and topological order. However, for large quantum many-body systems, this task is hindered by the exponential measurement…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Power system simulations that extend over a time period of minutes, hours, or even longer are called extended-term simulations. As power systems evolve into complex systems with increasing interdependencies and richer dynamic behaviors…
Accurate time-dependent quantum dynamics of Coulombic systems on grid-based representations remains computationally demanding due to the singularity of the Coulomb potential, which necessitates extremely fine spatial grids to mitigate…
A new approach to the kinetic simulation of plasmas in complex geometries, based on the Particle-in- Cell (PIC) simulation method, is explored. In the two dimensional (2d) electrostatic version of our method, called the Arbitrary…
Considerable information about the early-stage dynamics of heavy-ion collisions is encoded in the rapidity dependence of measurements. To leverage the large amount of experimental data, we perform a systematic analysis using…
We propose a robust simulation method for phospholipid membranes. It is based on a mixed three-field formulation that accounts for tangential fluidity (Boussinesq-Scriven law), bending elasticity (Canham-Helfrich model) and inextensibility.…