Related papers: An FFT-solver used for virtual Dynamic Mechanical …
We present an efficient solver for massively-parallel direct numerical simulations of incompressible turbulent flows. The method uses a second-order, finite-volume pressure-correction scheme, where the pressure Poisson equation is solved…
Density functional theory (DFT) is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, etc. In this paper, we suggest a method for obtaining the equilibrium…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
The interrelation of dynamic processes active on separated time-scales in glasses and viscous liquids is investigated using a model displaying two time-scale bifurcations both between fast and secondary relaxation and between secondary and…
In this work, we propose a modeling procedure for fMRI data analysis using a Bayesian Matrix-Variate Dynamic Linear Model (MVDLM). With this type of model, less complex than the more traditional temporal-spatial models, we are able to take…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…
An FFT-based algorithm is developed to simulate the propagation of elastic waves in heterogeneous $d$-dimensional rectangular shape domains. The method allows one to prescribe the displacement as a function of time in a subregion of the…
In our previous papers we have described efficient and reliable methods of generation of representative volume elements (RVE) perfectly suitable for analysis of composite materials via stochastic homogenization. In this paper we profit from…
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…
The numerical investigation of acoustic damping materials, such as foams, constitutes a valuable enhancement to experimental testing. Typically, such materials are modeled in a homogenized way in order to reduce the computational effort and…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
This paper presents an analytical framework for the analysis of time-varying metal-based metamaterials. Concretely, we particularize the study to time-modulated metal-air interfaces embedded between two different semi-infinite media that…
The continuum description of active particle systems is an efficient instrument to analyze a finite size particle dynamics in the limit of a large number of particles. However, it is often the case that such equations appear as nonlinear…
Dynamic mode decomposition (DMD) provides a principled approach to extract physically interpretable spatial modes from time-resolved flow field data, along with a linear model for how the amplitudes of these modes evolve in time. Recently,…