Related papers: Hierarchical Wavepacket Propagation Framework via …
We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Meshfree particle methods, such as Smoothed Particle Hydrodynamics (SPH) and the Moving Particle Semi-Implicit (MPS) method, are widely used to simulate complex free-surface and multiphase flows. A key challenge in these methods is the…
A summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-V\'en\'eroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the…
Accurate prediction of molecular properties is crucial in drug discovery. Traditional methods often overlook that real-world molecules typically exhibit multiple property labels with complex correlations. To this end, we propose a novel…
We consider the three-dimensional time-harmonic electromagnetic (EM) wave scattering transmission problem involving heterogeneous scatterers. The fields are approximated using the local multiple traces formulation (MTF), originally…
The recently proposed orthogonal delay-Doppler division multiplexing (ODDM) modulation, which is a delay-Doppler (DD) domain multi-carrier (DDMC) modulation scheme based on the DD domain orthogonal pulse (DDOP), is studied. We first revisit…
Scattering is an important phenomenon which is observed in systems ranging from the micro- to macroscale. In the context of nuclear reaction theory the Heidelberg approach was proposed and later demonstrated to be applicable to many chaotic…
We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
The vibrational motion of molecules in dissipative environments, such as solvation and protein molecules, is composed of contributions from both intermolecular and intramolecular modes. The existence of these collective modes introduces…
In psychological and educational computer-based multidimensional tests, latent speed, a rate of the amount of labor performed on the items with respect to time, may also be multidimensional. To capture the multidimensionality of latent…
In this study, we provide a novel wave packet propagation method that generalizes the Hagedorn approach by introducing alternative primitive basis sets that are better suited to describe different physical processes. More precisely, in our…
Molecular communication (MC) enables cooperation of spatially dispersed molecular robots through the feedback control mediated by diffusing signal molecules. However, conventional analysis frameworks for the MC channels mostly consider the…
Phoretic particles exploit local self-generated physico-chemical gradients to achieve self-propulsion at the micron scale. The collective dynamics of a large number of such particles is currently the focus of intense research efforts, both…
A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…
It is crucial to learn the shared structures among functional predictors, as these structures characterize how predictor components exert common effects and, more generally, how predictors are homogeneously associated with the response.…
This paper proposes a multi-agent reinforcement learning based medium access framework for wireless networks. The access problem is formulated as a Markov Decision Process (MDP), and solved using reinforcement learning with every network…
Context. Radiation plays a significant role in solar and astrophysical environments as it may constitute a sizeable fraction of the energy density, momentum flux, and the total pressure. Modelling the dynamic interaction between radiation…
We present an extension of the PatchworkMHD code [1], itself an MHD-capable extension of the Patchwork code [2], for which several algorithms presented here were co-developed. Its purpose is to create a multipatch scheme compatible with…