Related papers: Time-dependent multiconfiguration self-consistent-…
We present an implementation of equation-of-motion oscillator strengths for the multilevel CCSD (MLCCSD) model where CCS is used as the lower level method (CCS/CCSD). In this model, the double excitations of the cluster operator are…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
This paper investigates the issues of the hybrid beamforming design for the orthogonal frequency division multiplexing dual-function radar-communication (DFRC) system in multiple task scenarios involving the radar scanning and detection…
The Direct Simulation Monte Carlo (DSMC) method is the gold standard for non-equilibrium rarefied gas dynamics, yet its computational cost can be prohibitive, especially for near-continuum regimes and high-fidelity \emph{ab initio}…
Time domain simulations are crucial for analyzing transient behavior and broadband responses in electromagnetic problems. However, conventional numerical methods such as finite element method in time domain (FEMTD) and finite difference…
In this paper, we present a deep learning-based reduced-order model (DL-ROM) for the stability prediction of unsteady 3D fluid-structure interaction systems. The proposed DL-ROM has the format of a nonlinear state-space model and employs a…
High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…
We provide a general method for efficiently simulating time-dependent Hamiltonian dynamics on a circuit-model based quantum computer. Our approach is based on approximating the truncated Dyson series of the evolution operator, extending the…
We develop a calculation scheme using \textit{ab initio} tight-binding Hamiltonians to evaluate biquadratic magnetic interactions. This approach relies on the spin cluster expansion combined with the disordered local moment (DLM) method,…
Planning the motion path for a tightly coupled dual-arm space manipulator under closed-chain constraints is a fundamental yet challenging problem in on-orbit assembly of large-scale space structures. The closed-chain constraints…
Self-supervised 3D occupancy prediction offers a promising solution for understanding complex driving scenes without requiring costly 3D annotations. However, training dense occupancy decoders to capture fine-grained geometry and semantics…
Time-dependent Hartree-Fock (TDHF) is one of the fundamental post-Hartree-Fock (HF) methods to describe excited states. In its Tamm-Dancoff form, equivalent to Configuration Interaction Singles, it is still widely used and particularly…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree-Fock (TDHF) theory and its extensions to include pairing correlations and quantum…
Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…
Flexible spacecraft structures present significant challenges for physical and control system design due to nonlinear dynamics, mission constraints, environmental variables, and changing operational conditions. This paper presents a…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…