Related papers: A multi-fragment real-time extension of projected …

Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…

Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…

We consider solving complex spatiotemporal dynamical systems governed by partial differential equations (PDEs) using frequency domain-based discrete learning approaches, such as Fourier neural operators. Despite their widespread use for…

Real-world time series are often governed by complex nonlinear dynamics. Understanding these underlying dynamics is crucial for precise future prediction. While deep learning has achieved major success in time series forecasting, many…

It has been recently shown that 2D systems can exhibit crystalline phases with long-range translational order showcasing a striking violation of the Hohenberg-Mermin-Wagner (HMW) theorem which is valid at equilibrium. This is made possible…

Particle-particle interactions in sedimenting systems have been investigated in the present study considering the many-body hydrodynamic and electrodynamic interactions. These interactions primarily occur in two modes: near-field and…

Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…

Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…

Design-space dimensionality reduction is essential to mitigate the cost of high-fidelity simulation-based optimization, especially when dealing with high-dimensional geometric parameterizations. Traditional linear techniques, such as…

We propose a novel efficient and robust Wavelet-based Edge Multiscale Finite Element Method (WEMsFEM) motivated by \cite{MR3980476,GL18} to solve the singularly perturbed convection-diffusion equations. The main idea is to first establish a…

This paper introduces a data-driven time embedding method for modeling long-range seasonal dependencies in spatiotemporal forecasting tasks. The proposed approach employs Dynamic Mode Decomposition (DMD) to extract temporal modes directly…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…

The discrete fracture model (DFM) has been widely used in the simulation of fluid flow in fractured porous media. Traditional DFM uses the so-called hybrid-dimensional approach to treat fractures explicitly as low-dimensional entries (e.g.…

This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…

We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-Matrix level as well as…

High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…

This paper presents the implementation of the eXtended Finite Element Method (XFEM) in the general-purpose commercial software package COMSOL Multiphysics for multi-field thermo-hydro-mechanical problems in discontinuous porous media. To…

In this work, the projection-based embedded discrete fracture model (pEDFM) for corner-point grid (CPG) geometry is developed for simulation of flow and heat transfer in fractured porous media. Unlike classical embedded discrete fracture…

An embedding method for solving the time-dependent Schr\"odinger equation is developed using the Dirac-Frenkel variational principle. Embedding allows the time-evolution of the wavefunction to be calculated explicitly in a limited region of…