Related papers: An FFT-solver used for virtual Dynamic Mechanical …
Multiphase flow phenomena have been widely observed in the industrial applications, yet it remains a challenging unsolved problem. Three-dimensional computational fluid dynamics (CFD) approaches resolve of the flow fields on finer spatial…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…
The Fast Multipole Method (FMM) computes pairwise interactions between particles with an efficiency that scales linearly with the number of particles. The method works by grouping particles based on their spatial distribution and…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Fluorescence molecular tomography (FMT) is a sensitive optical imaging technology widely used in biomedical research. However, the ill-posedness of the inverse problem poses a huge challenge to FMT reconstruction. Although end-to-end deep…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
An accurate, physically-based, and differentiable model of soft robots can unlock downstream applications in optimal control. The Finite Element Method (FEM) is an expressive approach for modeling highly deformable structures such as…
We propose two experiments suited for high school and/or undergraduate physics laboratory which are aimed to the discovery of the practical meaning and usefulness of the FFT analysis as a mathematical and graphical instrument, intended to…
Dynamical zeta functions provide a powerful method to analyze low dimensional dynamical systems when the underlying symbolic dynamics is under control. On the other hand even simple one dimensional maps can show an intricate structure of…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
We construct a new mesoscopic model for granular media using Dynamical Density Functional Theory (DDFT). The model includes both a collision operator to incorporate inelasticity and the Helmholtz free energy functional to account for…
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
In many industries, including aerospace and defense, waveform analysis is commonly conducted to compute the resonance of physical objects, with the Finite Element Method (FEM) being the standard approach. The Finite Difference Method (FDM)…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
We present a data-driven method for separating complex, multiscale systems into their constituent time-scale components using a recursive implementation of dynamic mode decomposition (DMD). Local linear models are built from windowed…
Capturing and predicting the effective mechanical properties of highly porous cellular media still represents a significant challenge for the research community, due to their complex structural interdependencies and known size effects.…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…