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Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling…
The hierarchical equations of motion (HEOM) approach is an accurate method to simulate open system quantum dynamics, which allows for systematic convergence to numerically exact results. To represent the effects of the bath, the reservoir…
Parameter-efficient adaptation of pretrained vision models is commonly performed through linear probes, prompts, low-rank updates, or lightweight residual modules. While effective, these methods usually treat adaptation as a discrete…
This work presents a practical finite element modeling strategy, the Crack Element Method (CEM), for simulating the dynamic crack propagation in two-dimensional structures. The method employs an element-splitting algorithm based on the…
Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…
We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
We present a novel formulation based on an immersed coupling of Isogeometric Analysis (IGA) and Peridynamics (PD) for the simulation of fluid-structure interaction (FSI) phenomena for air blast. We aim to develop a practical computational…
We evaluate a number of different finite element approaches for fluid-structure (contact) interaction problems against data from physical experiments. For this we take the data from experiments by Hagemeier [Mendeley Data, doi:…
This study presents a generalized multiscale multimesh finite element method ($\text{M}^2$-FEM) that addresses several long-standing challenges in the numerical simulation of integral structural theories, often used to model multiscale and…
We present a novel computational modeling framework to numerically investigate fluid-structure interaction in viscous fluids using the phase field embedding method. Each rigid body or elastic structure immersed in the incompressible viscous…
Cable subsystems characterized by long, slender, and flexible structural elements are featured in numerous engineering systems. In each of them, interaction between an individual cable and the surrounding fluid is inevitable. Such a…
Robust, broadly applicable fluid-structure interaction (FSI) algorithms remain a challenge for computational mechanics. In previous work, we introduced an immersed interface method (IIM) for discrete surfaces and an extension based on an…
Clustering algorithms play a pivotal role in unsupervised learning by identifying and grouping similar objects based on shared characteristics. Although traditional clustering techniques, such as hard and fuzzy center-based clustering, have…
Algorithmic and architecture-oriented optimizations are essential for achieving performance worthy of anticipated energy-austere exascale systems. In this paper, we present an extreme scale FMM-accelerated boundary integral equation solver…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
Flow cytometry (FCM) is the standard multi-parameter assay for measuring single cell phenotype and functionality. It is commonly used for quantifying the relative frequencies of cell subsets in blood and disaggregated tissues. A typical…
In this paper, we present a study on how to develop an efficient multiscale simulation strategy for the dynamics of chemically active systems on low-dimensional supports. Such reactions are encountered in a wide variety of situations,…
Computational complexity of the brute-force implementation of the bilateral filter (BF) depends on its filter kernel size. To achieve the constant-time BF whose complexity is irrelevant to the kernel size, many techniques have been…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Strongly coupled immersed boundary (IB) methods solve the nonlinear fluid and structural equations of motion simultaneously for strongly enforcing the no-slip constraint on the body. Handling this constraint requires solving several large…