计算物理
We propose a new descriptor for local atomic environments, to be used in combination with machine learning models for the construction of interatomic potentials. The Local Atomic Tensors Trainable Expansion (LATTE) allows for the efficient…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…
Among the well-known methods to approximate derivatives of expectancies computed by Monte-Carlo simulations, averages of pathwise derivatives are often the easiest one to apply. Computing them via algorithmic differentiation typically does…
We numerically investigate the dependence of range of attractive potential on the phase separation of 2-D binary systems. Through extensive simulations and analysis, we show that when the range of attractive interactions approaches the…
Deep-Learning-based Variational Monte Carlo (DL-VMC) has recently emerged as a highly accurate approach for finding approximate solutions to the many-electron Schr\"odinger equation. Despite its favorable scaling with the number of…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
Exceptional points are spectral degeneracies of non-Hermitian systems where both eigenfrequencies and eigenmodes coalesce. The eigenfrequency sensitivities near an exceptional point are significantly enhanced, whereby they diverge directly…
The Geant4 photonuclear process is benchmarked by comparing it with experimental data to verify the ability of the Geant4 toolkit to simulate the photo-induced reaction on deformed nuclei in the Giant Dipole Resonance (GDR) region. The…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Radiative heat transfer is a fundamental process in high energy density physics and inertial fusion. Accurately predicting the behavior of Marshak waves across a wide range of material properties and drive conditions is crucial for design…
To reduce training costs, several Deep neural networks (DNNs) that can learn from a small set of HF data and a sufficient number of low-fidelity (LF) data have been proposed. In these established neural networks, a parallel structure is…
The structure-property hypothesis says that the properties of all materials are determined by an underlying crystal structure. The main obstacle was the ambiguity of conventional crystal representations based on incomplete or discontinuous…
The chemistry of an astrophysical environment is closely coupled to its dynamics, the latter often found to be complex. Hence, to properly model these environments a 3D context is necessary. However, solving chemical kinetics within a 3D…
We propose a new model to approximate the wave response of waveguides containing an arbitrary number of small inclusions. The theory is developed to consider any one-dimensional waveguide (longitudinal, flexural, shear, torsional waves or a…
Machine learning (ML) can process large sets of data generated from complex systems, which is ideal for classification tasks as often appeared in critical phenomena. Meanwhile ML techniques have been found effective in detecting critical…
We use a Convolutional Recurrent Neural Network approach to learn morphological evolution driven by surface diffusion. To this aim we first produce a training set using phase field simulations. Intentionally, we insert in such a set only…
We implemented the Bayesian analysis to the polarised neutron reflectivity data. Reflectivity data from a magnetic TbCo thin film structure was studied using the bundle of a Monte-Carlo Markov-chain algorithm, likelihood estimation, and…
The numerical simulation of rarefied gas mixtures with disparate mass and concentration is a huge research challenge. Based on our recent kinetic modelling for monatomic gas mixture flows, this problem is tackled by the general synthetic…
We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…