计算物理
The morphology of the stagnated plasma resulting from Magnetized Liner Inertial Fusion (MagLIF) is measured by imaging the self-emission x-rays coming from the multi-keV plasma, and the evolution of the imploding liner is measured by…
The employment of the parameter-free Armiento-K\"{u}mmel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong…
We provide analysis of the convergence properties and applicability extensions of flat-histogram algorithms, with a particular focus on the Wang-Landau algorithms (exemplified by converging stochastic approximation Monte Carlo (SAMC)) and…
We provide a thorough comparison of the GMHD3D code and the PLUTO4.4 code for both two and three-dimensional hydrodynamic and magnetohydrodynamic problems. The open-source finite-volume solver PLUTO4.4 and the in-house developed…
The characterization of complex networks with tools originating in geometry, for instance through the statistics of so-called Ricci curvatures, is a well established tool of network science. There exist various types of such Ricci…
The effects of confinement on electron transport in GaN have been studied via an ensemble Monte-Carlo code. Excellent agreement is obtained with experimental data from the literature up to moderate fields. In agreement with experimental…
A Model capable of handling various elemental species and substances is essential for discovering new materials in the vast phase and compound space. Message-passing neural networks (MPNNs) are promising as such models, in which various…
Topological and valleytronic materials are promising for spintronic and quantum applications due to their unique properties. Using first principles calculations, we demonstrate that germanene (Ge)-based ferromagnetic heterostructures can…
Understanding the interaction mechanics between graphene layers and co-axial carbon nanotubes (CNTs) is essential for modeling graphene and CNT-based nanoelectromechanical systems. This work proposes a new continuum contact model to study…
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes even qualitative failures of local and semilocal…
Existing artificial compression based reinitialization scheme for conservative level set method has a few drawbacks, like distortion of fluid-fluid interface, unphysical patch formation away from the interface and lack of mass conservation.…
Quantum chemical calculations of the ground-state properties of positron-molecule complexes are challenging. The main difficulty lies in employing an appropriate basis set for representing the coalescence between electrons and a positron.…
The concept of exceptional point (EP) is demonstrated experimentally in the case of a simple mechanical system consisting of two linearized coupled pendulums. Exceptional points correspond to specific values of the system parameters that…
This paper presents an accurate S$_N$ solver for slab geometry. For constant cross-section regions, it gives accurate angular fluxes without need of fine meshes or approximation of solution forms.
Non-orthogonality errors in unstructured Finite Volume methods for simulating incompressible two-phase flows may break the force-balanced discretization. We show that applying the same explicit non-orthogonality correction for all gradient…
We release a set of GPU programs for the study of the Quantum ($S=1/2$) Spin Glass on a square lattice, with binary couplings. The library contains two main codes: MCQSG (that carries out Monte Carlo simulations using both the Metropolis…
ParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 2016 is a molecular dynamics method for parallel-in-time…
Many modern-day applications require the development of new materials with specific properties. In particular, the design of new glass compositions is of great industrial interest. Current machine learning methods for learning the…
Available algorithms for the initialization of volume fractions typically utilize exact functions to model fluid interfaces, or they rely on computationally costly intersections between volume meshes. Here, a new algorithm is proposed that…
Geometrical Volume-of-Fluid (VoF) methods mainly support structured meshes, and only a small number of contributions in the scientific literature report results with unstructured meshes and three spatial dimensions. Unstructured meshes are…