计算物理
Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties. However, state-of-the-art generative models tend to be limited to a specific composition or crystal structure. Herein, we…
Phonon Boltzmann transport equation (BTE) is a key tool for modeling multiscale phonon transport, which is critical to the thermal management of miniaturized integrated circuits, but assumptions about the system temperatures (i.e., small…
Density matrix embedding theory (DMET) formally requires the matching of density matrix blocks obtained from high-level and low-level theories, but this is sometimes not achievable in practical calculations. In such a case, the global band…
This work discusses the numerical aspects of representing the diffusional (condensational) growth in particulate systems such as atmospheric clouds. It focuses on the Eulerian modeling approach, in which the evolution of the particle size…
Delay embeddings of time series data have emerged as a promising coordinate basis for data-driven estimation of the Koopman operator, which seeks a linear representation for observed nonlinear dynamics. Recent work has demonstrated the…
Fivefold twins (5FTs), discovered nearly 200 years ago, are a common multiply twinned structure that usually dramatically deteriorate the thermal transport properties of nanomaterials. Here, we report the anomalous thermal conductivity…
This paper presents a novel finite-element approach for the electromagnetic modeling of superconducting coated conductors. We combine a thin-shell (TS) method to the $H$-$\phi$ formulation to avoid the meshing difficulties related to the…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
We introduce an open-source package called QTraj that solves the Lindblad equation for heavy-quarkonium dynamics using the quantum trajectories algorithm. The package allows users to simulate the suppression of heavy-quarkonium states using…
Recursively compressed inverse preconditioning (RCIP) is a kernel-independent and purely numerical method for solving Fredholm second kind boundary integral equations in situations where the boundary shape induces a non-smooth behavior in…
The computational models for geophysical flows are computationally very expensive to employ in multi-query tasks such as data assimilation, uncertainty quantification, and hence surrogate models sought to alleviate the computational burden…
We study the multi-dimensional radiative transfer phenomena using the ISMC scheme, in both gray and multi-frequency problems. Implicit Monte-Carlo (IMC) schemes have been in use for five decades. The basic algorithm yields teleportation…
We present EDIpack, an exact diagonalization package to solve generic quantum impurity problems. The algorithm includes a generalization of the look-up method introduced in [Lin, Gubernatis Comput. Phys., 7 (4) (1993), 400] and enables a…
A wavelet-based method for compression of three-dimensional simulation data is presented and its software framework is described. It uses wavelet decomposition and subsequent range coding with quantization suitable for floating-point data.…
The processes of neutron fluxes interaction with an aqueous solution of methyl orange organic dye have been investigated. The work was carried out on a LINAC LUE-300 at NSC KIPT. A set of tungsten plates was used as a neutron-generating…
The APEnet+ board delivers a point-to-point, low-latency, 3D torus network interface card. In this paper we describe the latest generation of APEnet NIC, APEnet v5, integrated in a PCIe Gen3 board based on a state-of-the-art, 28 nm Altera…
Monte Carlo simulations are widely used in nuclear physics to model experimental systems. In cases where there are significant unknown quantities, such as energies of states, an iterative process of simulating and fitting is often required…
The use of flux limiters is widespread within the scientific computing community to capture shock discontinuities and are of paramount importance for the temporal integration of high-speed aerodynamics, multiphase flows, and hyperbolic…
Multifractal detrended fluctuation analysis (MFDFA) has become a central method to characterise the variability and uncertainty in empiric time series. Extracting the fluctuations on different temporal scales allows quantifying the strength…
Reservoir computers (RC) are a form of recurrent neural network (RNN) used for forecasting timeseries data. As with all RNNs, selecting the hyperparameters presents a challenge when training onnew inputs. We present a method based on…