计算物理
The flocking of self-propelled particles in heterogeneous environments is relevant to both natural and artificial systems. The Vicsek model is a canonical choice to investigate such systems due to the minimal number of parameters required…
The computation of damping rates of an oscillating fluid with a free surface in which viscosity is small and surface tension high is numerically challenging. A typical application requiring such computation is drop-on-demand (DoD)…
This work presents PyPSA-Spain, an open-source model of the Spanish energy system based on the European model PyPSA-Eur. It aims to leverage the benefits of single-country modelling over a multi-country approach. In particular, several…
In recent years, non-equilibrium flows have gained significant attention in aerospace engineering and micro-electro-mechanical systems. The unified gas-kinetic scheme (UGKS) follows the methodology of direct modeling to couple particle…
Data and metadata documentation requirements for explainable-AI-ready (XAIR) models and data in physics-based simulation technology are discussed by analysing different perspectives from the literature on two core aspects: First, the scope…
High connectivity and robustness are critical requirements in distributed networks, as they ensure resilience, efficient communication, and adaptability in dynamic environments. Additionally, optimizing energy consumption is also paramount…
We introduce efficient solutions to optimize the cost of tree-like tensor network state method calculations when an expensive GPU-accelerated hardware is utilized. By supporting a main powerful compute node with additional auxiliary, but…
Machine learning is playing an increasing role in hydrology, supplementing or replacing physics-based models. One notable example is the use of recurrent neural networks (RNNs) for forecasting streamflow given observed precipitation and…
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…
We investigate the convergence behavior of the extended dynamic mode decomposition for constructing a discretization of the continuity equation associated with the Lorenz equations using a nonlinear dictionary of over 1,000,000 terms. The…
We report our experiences for the development of a neighborhood algorithm implemented via tree-codes to optimize the performance of a discrete element method (DEM) for convex polytopes. Our implementation of the two-dimensional tree code…
Atomic heating is a fundamental phenomenon governed by the thermal spike effect during energetic deposition. This work presented another insight into thermal spike using a coupled classical oscillator model instead of a typical heat…
A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that the method presented in this paper outperforms in most cases…
Ultrasmall nanodiamonds (USNDs) are promising platforms for fluorescent and quantum sensing applications. Here we present first-principles electronic structure calculations of color centers in USNDs, specifically the nitrogen-vacancy (NV-)…
This contribution introduces a neural-network-based approach to discover meaningful transition pathways underlying complex biomolecular transformations in coherence with the committor function. The proposed path-committor-consistent…
For a number of applications like low-source reactor start-up or neutron coincidence counting it is necessary to take into account the stochastic nature of neutron transport and go beyond the average neutron density, which is solution of a…
Fast and accurate predictions of the spatiotemporal distributions of temperature are crucial to the multi-scale thermal management and safe operation of microelectronic devices. To realize it, an efficient semi-implicit Lax-Wendroff kinetic…
We propose a general framework for differentiating shapes represented in binary images with respect to their parameters. This framework functions as an automatic differentiation tool for shape parameters, generating both binary density maps…
Finite-temperature orbital-free density functional theory (FT-OFDFT) holds significant promise for simulating warm dense matter due to its favorable scaling with both system size and temperature. However, the lack of the numerically…
Modeling of collisionless galactic systems is based on the N-body model, which requires large computational resources due to the long-range nature of gravitational forces. The most common method for calculating gravity is the TreeCode…