计算物理
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
We present a new method for computing the lowest few eigenvalues and the corresponding eigenvectors of a nuclear many-body Hamiltonian represented in a truncated configuration interaction subspace, i.e., the no-core shell model (NCSM). The…
Magnetic nanoparticles have emerged as a promising approach to improving cancer treatment. However, many novel nanoparticle designs fail in clinical trials due to a lack of understanding of how to overcome the in vivo transport barriers. To…
We propose a minimal model of microswimmer based on immersed boundary methods. We describe a swimmer (either pusher or puller) as a distribution of point forces, representing the swimmer's flagellum and body, with only the latter subjected…
The Unified Gas-Kinetic Wave-Particle (UGKWP) method is constructed for partially ionized plasma (PIP). This method possesses both multiscale and unified preserving (UP) properties. The multiscale property allows the method to capture a…
An articulated body is defined as a finite number of rigid bodies connected by a set of arbitrary constraints that limit the relative motion between pairs of bodies. Such a general definition encompasses a wide variety of situations in the…
We present a cross-architecture high-order heterogeneous Navier-Stokes simulation solver, XFluids, for compressible reacting multicomponent flows on different platforms. The multi-component reacting flows are ubiquitous in many scientific…
The general synthetic iterative scheme (GSIS) has proven its efficacy in modeling rarefied gas dynamics, where the steady-state solutions are obtained after dozens of iterations of the Boltzmann equation, with minimal numerical dissipation…
The implicitly shifted QR iteration is used as a restart procedure for the Arnoldi method for the calculation of a few dominant eigenvalues of a large matrix. We show that the underlying idea of implicit polynomial filtering can be utilized…
Data driven methods have transformed the prospects of the computational chemical sciences, with machine learned interatomic potentials (MLIPs) speeding up calculations by several orders of magnitude. I reflect on theory driven, as opposed…
The 3D Discrete Fourier Transform (DFT) is a technique used to solve problems in disparate fields. Nowadays, the commonly adopted implementation of the 3D-DFT is derived from the Fast Fourier Transform (FFT) algorithm. However, evidence…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
Over the last decade, ingenuous developments in Monte Carlo methods have enabled the unbiased estimation of adjoint-weighted reactor parameters expressed as bilinear forms, such as kinetics parameters and sensitivity coefficients. A…
Machine learned potentials are becoming a popular tool to define an effective energy model for complex systems, either incorporating electronic structure effects at the atomistic resolution, or effectively renormalizing part of the…
The layered transition metal dichalcogenide 1T-TiSe$_2$ is of great research interest, having intriguing properties of charge density waves (CDW) and superconductivity under doping or pressurizing. The monolayer form of 1T-TiSe$_2$ also…
FLUKA is among the general-purpose codes for the Monte Carlo simulation of radiation transport that are routinely employed to estimate the production of single-event-upsets (SEUs) in commercial static random access memories (SRAMs) exposed…
We have applied an operator-overloading forward-mode algorithmic differentiation tool to the Monte-Carlo particle simulation toolkit Geant4. Our differentiated version of Geant4 allows computing mean pathwise derivatives of user-defined…
Over the last decade, the Kubernetes container orchestration platform has become essential to many scientific workflows. Despite its popularity, deploying a production-ready Kubernetes cluster on-premises can be challenging for system…
It is widely known that there is no sign problem in Path Integral Monte Carlo (PIMC) simulations of fermions in one dimension. Yet, as far as the author is aware, there is no direct proof of this in the literature. This work shows that the…
We provide details in understanding the Watt spectrum sampling method. The algorithm is given in "R12" from "3rd Monte Carlo Sampler" without detailed derivation. We rederive the algorithm by optimizating the sampling efficiency of the…