计算物理
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evaluating vibrational entropy are computationally intensive,…
Hydrous and nominally anhydrous minerals (NAMs) are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water cycle and impact structural, elastic, plastic, and…
We introduce a Julia implementation of the recently proposed Nevanlinna analytic continuation method. The method is based on Nevanlinna interpolants and, by construction, preserves the causality of a response function. For theoretical…
This paper proposes a systematic and novel component level co-rotational (CR) framework, for upgrading existing 3D continuum finite elements to flexible multibody analysis. Without using any model reduction techniques, the high efficiency…
This article introduces a method for adjusting macro-particle weights within a particle distribution while preserving statistical and physical properties. The method allows the weights of the new macro-particle distribution to be determined…
We consider Global Sensitivity Analysis for Monte Carlo radiation transport applications. GSA is usually combined with Uncertainty Quantification, where the latter quantifies the variability of a model output in the presence of uncertain…
We introduce allostery-mimetic building blocks model for self-assembly of 3D structures. We represent the building blocks as patchy particles, where each binding site (patch) can be irreversibly activated or deactivated by binding of the…
This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…
Radio-Frequency Quadrupoles (RFQs) are multi-purpose linear particle accelerators that simultaneously bunch and accelerate charged particle beams. They are ubiquitous in accelerator physics, especially as injectors to higher-energy…
Thermoelectric (TE) conversion technology, capable of transforming heat into electricity, is critical for sustainable energy solutions. Many promising TE materials contain rare or toxic elements, so the development of cost-effective and…
Higher-fidelity entry simulations can be enabled by integrating finer thermo-chemistry models into compressible flow physics. One such class of models are State-to-State (StS) kinetics, which explicitly track species populations among…
We present a universal parameter-free quantum Monte Carlo (QMC) algorithm designed to simulate arbitrary spin-$1/2$ Hamiltonians. To ensure the convergence of the Markov chain to equilibrium for every conceivable case, we devise a clear and…
In this paper, we develop a generalized hybrid method for both two-dimensional (2-D) and three-dimensional (3-D) surfactant dynamics. While the Navier-Stokes equations are solved by the Eulerian method, the surfactant transport is tracked…
Electronic structure calculations based on many-body perturbation theory (e.g. GW or the random-phase approximation (RPA)) require function evaluations in the complex time and frequency domain, for example inhomogeneous Fourier transforms…
Room acoustic simulations at low frequencies often face significant uncertainties of material parameters and boundary conditions due to absorbing material. We discuss the application of Physics-Informed Neural Networks (PINNs) to solve the…
Health experts have suggested that social distancing measures are one of the most effective ways of preventing the spread of Covid-19. Research primarily focused on large Covid filled droplets suggested that these droplets can move further…
The techniques used to generate pseudo-random numbers for Monte Carlo (MC) applications bear many implications on the quality and speed of that programs work. As a random number generator (RNG) slows, the production of random numbers begins…
We present a detailed description of seismic activity in Romania, Italy, and Japan, as well as the California seismic zone in the United States of America, based on the statistical analysis of the underlying earthquake networks used to…
Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in…
In this work, we introduce an efficient generation procedure to produce synthetic multi-modal datasets of fluid simulations. The procedure can reproduce the dynamics of fluid flows and allows for exploring and learning various properties of…