计算物理
Code verification is a necessary step towards establishing credibility in computational physics simulations. It is used to assess the correctness of the implementation of the numerical methods within the code, and it is a continuous part of…
A customized finite-difference field solver for the particle-in-cell (PIC) algorithm that provides higher fidelity for wave-particle interactions in intense electromagnetic waves is presented. In many problems of interest, particles with…
In any ab initio molecular orbital (MO) calculations, the major task involves the computation of the so-called molecular multi-center integrals. Multi-center integral calculations is a very challenging mathematical problem in nature.…
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as the statistical average of the Markov chain sampling of energy estimator along with an associated statistical error. This error estimation is not straightforward and…
We show that, contrary to popular assumptions, predictions from machine learning potentials built upon high-dimensional atom-density representations almost exclusively occur in regions of the representation space which lie outside the…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
In this article, we present a high performance, portable and well templated implementation for computing and fast-updating Pfaffian and inverse of an even-ranked skew-symmetric (antisymmetric) matrix. It is achieved with a skew-symmetric,…
We probe the accuracy of linear ridge regression employing a three-body local density representation derived from the atomic cluster expansion. We benchmark the accuracy of this framework in the prediction of formation energies and atomic…
The prediction of interfacial structure in two-phase flow systems is difficult and challenging. In this paper, a novel physics-informed reinforcement learning-aided framework (PIRLF) for the interfacial area transport is proposed. A Markov…
Spin-lattice dynamics is used to study the magnetic properties of Fe foams. The temperature dependence of the magnetization in foams is determined as a function of the fraction of surface atoms in foams, nsurf. The Curie temperature of…
We describe a phase-field model for the electrodeposition process that forms dendrites within metal-anode batteries. We derive the free energy functional model, arriving at a system of partial differential equations that describe the…
We study the coherence in time and space of electromagnetic fields propagated through complex media. Whether for localization, imaging or telecommunication, the development of dedicated numerical techniques is generally based on the…
Constructing the outer crust of the neutron stars requires the knowledge of the Binding Energy (BE) of the atomic nuclei. Although the BE of a lot of the nuclei is experimentally determined and can be obtained from the AME data table, for…
Water plays a significant role in various physicochemical and biological processes. Understanding and identifying water phases in various systems such as bulk, interface, and confined water is crucial in improving and engineering…
The concept of concurrent material and structure optimization aims at alleviating the computational discovery of optimum microstructure configurations in multiphase hierarchical systems, whose macroscale behavior is governed by their…
We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical continuation of the…
We introduce TERMS, an open-source Fortran program to simulate near-field and far-field optical properties of clusters of particles. The program solves rigorously the Maxwell equations via the superposition T-matrix method, where incident…
We characterize the complete joint posterior distribution over spatially-varying basal traction and and ice softness parameters of an ice sheet model from observations of surface speed by using stochastic variational inference combined with…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
Development of particle in cell methods using finite element based methods (FEMs) have been a topic of renewed interest; this has largely been driven by (a) the ability of finite element methods to better model geometry, (b) better…