Related papers: A multi-fragment real-time extension of projected …
We extend the recently developed real-time Diagrammatic Monte Carlo method, in its hybridization expansion formulation, to the full Kadanoff-Baym-Keldysh contour. This allows us to study real-time dynamics in correlated impurity models…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
Reconstructing PDE-governed fields from sparse and irregular measurements is challenging due to their ill-posed nature. Deterministic surrogates are trained on dense fields that struggle with limited measurements and uncertainty…
Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of non interacting particles subject to the action of a traveling potential moving at a constant…
We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is…
We study the emergence over time of a universal, uniform distribution of quantum states supported on a finite subsystem, induced by projectively measuring the rest of the system. Dubbed deep thermalization, this phenomenon represents a form…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
The Extended Discrete Element Method (XDEM) is an innovative numerical simulation technique that extends the dynamics of granular materials known as Discrete Element Method (DEM) by additional properties such as the thermodynamic state,…
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…
In this paper, we develop a multiphysics finite element method for solving the quasi-static thermo-poroelasticity model with nonlinear permeability. The model involves multiple physical processes such as deformation, pressure, diffusion and…
This review article revisits and outlines the perfectly matched layer (PML) method and its various formulations developed over the past 25 years for the numerical modeling and simulation of wave propagation in unbounded media. Based on the…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that exploits the inherent sparsity in the real-space evaluation of…
Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
We present a general and systematic theory of non-equilibrium dynamics of multi-component fluid membranes, in general, and membranes containing transmembrane proteins, in particular. Developed based on a minimal number of principles of…
We propose a new method for spatio-temporal forecasting on arbitrarily distributed points. Assuming that the observed system follows an unknown partial differential equation, we derive a continuous-time model for the dynamics of the data…
We establish Extended Thermodynamics (ET) of rarefied polyatomic gases with six independent fields, i.e., the mass density, the velocity, the temperature and the dynamic pressure, without adopting the near-equilibrium approximation. The…
The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET)…