计算物理
Strong-field quantum electrodynamics (SFQED) processes are central in determining the dynamics of particles and plasmas in extreme electromagnetic fields such as those present in the vicinity of compact astrophysical objects or generated…
Exact diagonalization is a well-established method for simulating small quantum systems. Its applicability is limited by the exponential growth of the so-called Hamiltonian matrix that needs to be diagonalized. Physical symmetries are…
The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…
In optical nano metrology numerical models are used widely for parameter reconstructions. Using the Bayesian target vector optimization method we fit a finite element numerical model to a Grazing Incidence X-Ray fluorescence data set in…
Deformation of crystalline materials is an interesting example of complex system behaviour. Small samples typically exhibit a stochastic-like, irregular response to externally applied stresses, manifested as significant sample-to-sample…
Nowadays, academic research relies not only on sharing with the academic community the scientific results obtained by research groups while studying certain phenomena, but also on sharing computer codes developed within the community. In…
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from…
We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation of the Chern and $Z_2$ topological invariants. Characterization of topological properties relies…
Differentiable programming has emerged as a key programming paradigm empowering rapid developments of deep learning while its applications to important computational methods such as Monte Carlo remain largely unexplored. Here we present the…
The Vlasov-Poisson system is employed in its reduced form version (1D1V) as a test bed for the applicability of Physics Informed Neural Network (PINN) to the wave-particle resonance. Two examples are explored: the Landau damping and the…
The angular distribution function of multiple scattering experienced by 855 MeV electrons passing through an amorphous silicon plate and an oriented silicon crystal has been studied by means of relativistic molecular dynamics simulations…
Conservation laws are key theoretical and practical tools for understanding, characterizing, and modeling nonlinear dynamical systems. However, for many complex systems, the corresponding conserved quantities are difficult to identify,…
The precise control of Weyl physics in realistic materials oers a promising avenue to construct accessible topological quantum systems, and thus draw widespread attention in condensed-matter physics. Here, based on rst-principles…
We present a simulation capability for micro-scale light-emitting diodes (uLEDs) that achieves comparable accuracy to CPU-based finite-difference time-domain simulation but is more than 10^7 times faster. Our approach is based on the…
Large-scale metasurfaces promise nanophotonic performance improvements to macroscopic optics functionality, for applications from imaging to analog computing. Yet the size scale mismatch of centimeter-scale chips versus micron-scale…
We present an end-to-end framework to learn partial differential equations that brings together initial data production, selection of boundary conditions, and the use of physics-informed neural operators to solve partial differential…
The IceCube Neutrino Observatory is a cubic kilometer neutrino telescope located at the geographic South Pole. Understanding detector systematic effects is a continuous process. This requires the Monte Carlo simulation to be updated…
The problem of optimization of the array size for modern discrete Fourier transform libraries is considered and reformulated as an integer linear programming problem. Acceleration of finding an optimal solution using standard freely…
We present a simple method to solve spherical harmonics moment systems, such as the the time-dependent $P_N$ and $SP_N$ equations, of radiative transfer. The method, which works for arbitrary moment order $N$, makes use of the specific…
In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…