计算物理
A particle confined to an impassable box is a paradigmatic and exactly solvable one-dimensional quantum system modeled by an infinite square well potential. Here we explore some of its infinitely many generalizations to two dimensions,…
Hybrid particle-field molecular dynamics is a molecular simulation strategy wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and…
Monte Carlo simulations of physics processes at particle colliders like the Large Hadron Collider at CERN take up a major fraction of the computational budget. For some simulations, a single data point takes seconds, minutes, or even hours…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
One important problem in constructing the reduced dynamics of molecular systems is the accurate modeling of the non-Markovian behavior arising from the dynamics of unresolved variables. The main complication emerges from the lack of scale…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Deep neural networks have been extremely successful as highly accurate wave function ans\"atze for variational Monte Carlo calculations of molecular ground states. We present an extension of one such ansatz, FermiNet, to calculations of the…
Plasmon excitations in graphene, silicene and germanene are studied using linear-response time dependent density functional theory within the random phase approximation (RPA). Here, we examine both the plasmon dispersion behavior and…
Deep Learning approaches are becoming the go-to methods for data analysis in High Energy Physics (HEP). Nonetheless, most physics-inspired modern architectures are computationally inefficient and lack interpretability. This is especially…
This paper is devoted to computational algorithms designed to describe the classical Ising magnet in some specific cases when an additional macroscopic restriction in form of constant charge density exists in the system. We developed and…
One of the most challenging and consequential problems in climate modeling is to provide probabilistic projections of sea level rise. A large part of the uncertainty of sea level projections is due to uncertainty in ice sheet dynamics. At…
Predicting measurement outcomes from an underlying structure often follows directly from fundamental physical principles. However, a fundamental challenge is posed when trying to solve the inverse problem of inferring the underlying…
Slinky, a helical elastic rod, is a seemingly simple structure with unusual mechanical behavior; for example, it can walk down a flight of stairs under its own weight. Taking Slinky as a test-case, we propose a physics-informed deep…
quTARANG is a Python-based general-purpose Gross-Pitaevskii Equation (GPE) solver. It can solve GPE in 1D, 2D and 3D and has the ability to run on both CPU and GPU. It has been developed to study turbulence in quantum systems, specifically…
Space-charge effects are of great importance in particle accelerator physics. In the computational modeling, tree-based methods are increasingly used because of their effectiveness in handling non-uniform particle distributions and/or…
Modeling hydrological fracture networks is a hallmark challenge in computational earth sciences. Accurately predicting critical features of fracture systems, e.g. percolation, can require solving large linear systems far beyond current or…
Afivo is a framework for simulations with adaptive mesh refinement (AMR) on quadtree (2D) and octree (3D) grids. The framework comes with a geometric multigrid solver, shared-memory (OpenMP) parallelism and it supports output in Silo and…
Resonant structures in modern nanophotonics are non-Hermitian (leaky and lossy), and support quasinormal modes. Moreover, contemporary cavities frequently include 2D materials to exploit and resonantly enhance their nonlinear properties or…
We present a generalisation of the all-Mach solver of Fuster & Popinet (2018) to account for heat diffusion between two different compressible phases. By solving a two-way coupled system of equations for pressure and temperature, the…
Simulations of high-energy density physics often need non-local thermodynamic equilibrium (NLTE) opacity data. This data, however, is expensive to produce at relatively low-fidelity. It is even more so at high-fidelity such that the opacity…