计算物理
The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficient basis for systematically convergent all-electron DFT…
The upcoming Electron-Ion Collider (EIC) will address several outstanding puzzles in modern nuclear physics. Topics such as the partonic structure of nucleons and nuclei, the origin of their mass and spin, among others, can be understood…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
SporTran is a Python utility designed to estimate generic transport coefficients in extended systems, based on the Green-Kubo theory of linear response and the recently introduced cepstral analysis of the current time series generated by…
Two-dimensional (2D) materials represented by graphene stand out in future electrical industry and have been widely studied. As a commonly existing factor in electronic devices, the electric field has been extensively utilized to modulate…
A high-precision numerical sound field is the basis of underwater target detection, positioning and communication. A line source in a plane is a common type of sound source in computational ocean acoustics. The exciting waveguide in a…
Temperature dependence of the neutron-nucleus interaction is known as the Doppler broadening of the cross-sections. This is a well-known effect due to the thermal motion of the target nuclei that occurs in the neutron-nucleus interaction.…
Monolayer chromium trihalides, the archetypal two dimensional (2D) magnetic materials, are readily suggested as a promising platform for high frequency magnonics. Here we detail the spin wave properties of monolayer CrBr$_3$ and CrI$_3$,…
Resonances are omnipresent in physics and essential for the description of wave phenomena. We present an approach for computing eigenfrequency sensitivities of resonances. The theory is based on Riesz projections and the approach can be…
Inverse analysis has been utilized to understand unknown underground geological properties by matching the observational data with simulators. To overcome the underconstrained nature of inverse problems and achieve good performance, an…
The efficient computation of the overdamped, random motion of micron and nanometre scale particles in a viscous fluid requires novel methods to obtain the hydrodynamic interactions, random displacements and Brownian drift at minimal cost.…
Runko is a new open-source plasma simulation framework implemented in C++ and Python. It is designed to function as an easy-to-extend general toolbox for simulating astrophysical plasmas with different theoretical and numerical models.…
In the past several years, convolutional neural networks (CNNs) have proven their capability to predict characteristic quantities in porous media research directly from pore-space geometries. Due to the frequently observed significant…
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
This paper is the editorial of a special issue of Radiation Measurements on EURADOS intercomparisons in computational dosimetry. The articles in this special issue cover complex problems in terms of geometry, particle types, energy ranges,…
Based on our previous work, we propose a homogenized model of acoustic waves propagating through periodically perforated elastic plates with metamaterial properties due to embedded arrays of soft elastic inclusions serving for resonators.…
In this paper we present new versions of previously published numerical programs for solving the dipolar Gross-Pitaevskii (GP) equation including the contact interaction in two and three spatial dimensions in imaginary and in real time,…
The formation of biomolecular materials via dynamical interfacial processes such as self-assembly and fusion, for diverse compositions and external conditions, can be efficiently probed using ensemble Molecular Dynamics. However, this…
This work utilizes a particle swarm optimizer (PSO) for initial orbit determination for a chief and deputy scenario in the circular restricted three-body problem (CR3BP). The PSO is used to minimize the difference between actual and…