计算物理
PyFR is an open-source cross-platform computational fluid dynamics framework based on the high-order Flux Reconstruction approach, specifically designed for undertaking high-accuracy scale-resolving simulations in the vicinity of complex…
The use of quantum computers to calculate the ground state (lowest) energies of a spin lattice of electrons described by the Fermi-Hubbard model of great importance in condensed matter physics has been studied. The ability of quantum bits…
Machine-learned interatomic potentials (MILPs) are rapidly gaining interest for molecular modeling, as they provide a balance between quantum-mechanical level descriptions of atomic interactions and reasonable computational efficiency.…
State-of-the-art models for aerosol particle nucleation and growth from a cooling vapor primarily use a nodal method to numerically solve particle growth kinetics. In this method, particles that are smaller than the critical size are…
The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…
Following a comprehensive analysis of the historical literature, we model the geometry of the Stern$\unicode{x2013}$Gerlach experiment to numerically calculate the magnetic field using the finite-element method. Using this calculated field…
Fractals are ubiquitous in the natural world, and their connection with phase transitions has been widely observed. This study investigates mechanisms of fractal formation from the perspective of phase transitions. A novel set of…
Neural network wavefunctions optimized using the variational Monte Carlo method have been shown to produce highly accurate results for the electronic structure of atoms and small molecules, but the high cost of optimizing such wavefunctions…
The homogeneous electron gas is a system which has many applications in chemistry and physics. However, its infinite nature makes studies at the many-body level complicated due to long computational run times. Because it is size extensive,…
Phase retrieval (PR) is fundamentally important in scientific imaging and is crucial for nanoscale techniques like coherent diffractive imaging (CDI). Low radiation dose imaging is essential for applications involving radiation-sensitive…
We predict "intrinsic" spin relaxation times ($T_{1}$) of graphite due to spin-orbit-phonon interaction, i.e., the combination of spin-orbit coupling and electron-phonon interaction, using our developed first-principles density-matrix…
We present a formulation of smoothed particle hydrodynamics (SPH) that utilizes a first-order consistent reproducing kernel, a smoothing function that exactly interpolates linear fields with particle tracers. Previous formulations using…
Metasurfaces are sub-wavelength patterned layers for controlling waves in physical systems. In optics, meta-surfaces are created by materials with different dielectric constants and are capable of unconventional functionalities. We develop…
Over the past few decades, a vast amount of information on the structure of atomic nuclei has been collected, compiled, and evaluated. Accurate and reliable data are essential for the understanding of the behavior of atomic nuclei.…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
The specialized language and complex concepts in physics pose significant challenges for information extraction through Natural Language Processing (NLP). Central to effective NLP applications is the text embedding model, which converts…
Multiscale rarefied gas flows with moving boundaries pose significant challenges to the numerical simulation, where the primary difficulties involve robustly managing the mesh movement and ensuring computational efficiency across all flow…
During relativistic magnetic reconnection, antiparallel magnetic fields undergo a rapid change in topology, releasing a large amount of energy in the form of non-thermal particle acceleration. This work explores the application of mesh…
Quantum few-body systems are deceptively simple. Indeed, with the notable exception of a few special cases, their associated Schrodinger equation cannot be solved analytically for more than two particles. One has to resort to approximation…
It is essential to precisely determine the evolving concentrations of radioactive nuclides within transmutation problems. It is also a crucial aspect of nuclear physics with widespread applications in nuclear waste management and energy…