Related papers: Hierarchical Wavepacket Propagation Framework via …
This work describes a geometric framework on molecular reaction dynamics based on the variational principle, where the Schr{\"o}dinger equation must be solved to ``see'' how a reaction occurs. First, the mathematical preliminaries are given…
Numerical simulations of quantum spin models are crucial for a profound understanding of many-body phenomena in a variety of research areas in physics. An outstanding problem is the availability of methods to tackle systems that violate…
In this manuscript, we extend the variational multiscale enrichment (VME) method to model the dynamic response of hyperelastic materials undergoing large deformations. This approach enables the simulation of wave propagation under…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
Many scientific and engineering systems exhibit intrinsically multimodal behavior arising from latent regime switching and non-unique physical mechanisms. In such settings, learning the full conditional distribution of admissible outcomes…
In this work, we present a comprehensive numerical framework that couples numerical solutions of Maxwell's equations using the Finite-Difference Time-Domain (FDTD) approach, Molecular Dynamics (MD), and the Two-Temperature Model (TTM) to…
The multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) approach suffers from numerical instabilities whenever the wavefunction is weakly entangled. These instabilities arise from singularities in the equations of motion (EOMs)…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
Radio frequency (RF) signals have been proved to be flexible for human silhouette segmentation (HSS) under complex environments. Existing studies are mainly based on a one-shot approach, which lacks a coherent projection ability from the RF…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…
Predicting the extreme hydrodynamic response of porous and architected lattice materials is a fundamental challenge in high energy density physics, where shock-induced pore collapse, baroclinic vorticity, and anomalous kinetic and…
Future projection of climate is typically obtained by combining outputs from multiple Earth System Models (ESMs) for several climate variables such as temperature and precipitation. While IPCC has traditionally used a simple model output…
The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory within second quantization representation of the Fock space, a novel numerically exact methodology to treat many-body quantum dynamics for systems containing…
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…
This paper presents a computational framework for modeling wave propagation in geometrically linear elastic materials characterized by algebraically nonlinear constitutive relations. We derive a specific form of the nonlinear wave equation…
Nuclear physics is ideal to test and develop techniques to describe the microscopic dynamics of quantum many-body systems. At low energy, nuclear dynamics is described with non-relativistic approaches based on the mean-field approximation…
We present a systematic theoretical and numerical investigation of the propagation properties of linear magnetohydrodynamic (MHD) waves in a spatially periodic magnetic field, referred to as a magneto-lattice. Two types of central…
There is no microscopic quantum approach based on the many-body time-dependent Schr\"{o}dinger equation which capable to describe the formation and the evolution of a compound nucleus. The most advanced microscopic approach developed so far…
Multivariate Hawkes Processes (MHPs) are an important class of temporal point processes that have enabled key advances in understanding and predicting social information systems. However, due to their complex modeling of temporal…
The evolution of chemical reaction networks is often analyzed through kinetic models and energy landscapes, but these approaches fail to capture the deeper structural constraints governing complexity growth. In chemical reaction networks,…