计算物理
Modeling liquid-vapor phase change using the lattice Boltzmann (LB) method has attracted significant attention in recent years. In this paper, we propose an improved three-dimensional (3D) thermal multiphase LB model for simulating…
Machine learning (ML) outperforms traditional approaches in many molecular design tasks. ML models usually predict molecular properties from a 2D chemical graph or a single 3D structure, but neither of these representations accounts for the…
The Kassiopeia software package was originally developed to simulate electromagnetic fields and charged particle trajectories for neutrino mass measurement experiments. Recent additions to Kassiopeia also allow it to simulate neutral…
The complex Langevin method, a numerical method used to compute the ensemble average with a complex partition function, often suffers from runaway instability. We study the regularization of the complex Langevin method via augmenting the…
The REST-for-Physics (Rare Event Searches Toolkit for Physics) framework is a ROOT-based solution providing the means to process and analyze experimental or Monte Carlo event data. Special care has been taken on the traceability of the code…
The traveltime of compressional (P) and shear (S) waves have proven essential in many applications of earthquake and exploration seismology. An accurate and efficient traveltime computation for P and S waves is crucial for the success of…
The magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions. However, efficient numerical solution…
Atom-in-jellium calculations of the Einstein frequency in condensed matter and of the equation of state were used to predict the variation of shear modulus from zero pressure to ~$10^7$ g/cm$^3$, for several elements relevant to white dwarf…
In this paper, we present a novel interface-driven adaptive variational procedure using a fully Eulerian description of fluid-structure interaction. The proposed fully-Eulerian procedure involves a fixed background unstructured mesh on…
This paper considers physical systems described by hidden states and indirectly observed through repeated measurements corrupted by unmodeled nuisance parameters. A network-based representation learns to disentangle the coherent information…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
A family of fast sampling methods is introduced here for molecular simulations of systems having rugged free energy landscapes. The methods represent a generalization of a strategy consisting of adjusting a model for the free energy as a…
Crashing ocean waves, cappuccino froths and microfluidic bubble crystals are examples of foamy flows. Foamy flows are critical in numerous natural and industrial processes and remain notoriously difficult to compute as they involve coupled,…
Little is known about the role of weak interlayer coupling in the second harmonic generation (SHG) effects of two-dimensional van der Waals (vdW) systems. In this article, taking homo-bilayer $MoS_2/MoS_2$ and hetero-bilayer $MoS_2/MoSe_2$…
Many nonequilibrium systems, such as biochemical reactions and socioeconomic interactions, can be described by reaction-diffusion equations that demonstrate a wide variety of complex spatiotemporal patterns. The diversity of the morphology…
Density matrices evolved according the von Neumann equation are commonly used to simulate the dynamics of driven quantum systems. However, computational methods using density matrices are often too slow to explore the large parameter spaces…
Hybrid exchange-correlation functionals provide superior electronic structure and optical properties of semiconductors or insulators as compared to semilocal exchange-correlation potentials due to admixing a portion of the non-local exact…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Quantum materials have exhibited attractive electro-mechanical responses, but their piezoelectric coefficients are far from satisfactory due to the lack of fundamental mechanisms to benefit from the quantum effects. We discovered the valley…
The plane-cube intersection problem has been around in literature since 1984 and iterative solutions to it have been used as part of piecewise linear interface construction (PLIC) in computational fluid dynamics simulation codes ever since.…