计算物理
Locating transition states is crucial for investigating transition mechanisms in wide-ranging phenomena, from atomistic to macroscale systems. Existing methods, however, can struggle in problems with a large number of degrees of freedom,…
In this work we investigate replacing standard quadrature techniques used in deterministic linear solvers with a fixed-seed Quasi-Monte Carlo calculation to obtain more accurate and efficient solutions to the neutron transport equation…
In this paper, we propose a mesh-free method to solve full stokes equation which models the glacier movement with nonlinear rheology. Our approach is inspired by the Deep-Ritz method proposed in [12]. We first formulate the solution of…
We present an algorithm for simulating reverse Monte Carlo decays given an existing forward Monte Carlo decay engine. This algorithm is implemented in the Alouette library, a TAUOLA thin wrapper for simulating decays of tau-leptons. We…
Superconducting Tunnel Junctions (STJs) are used as high-resolution quantum sensors to search for evidence of sterile neutrinos in the electron capture decay of $^7$Be. We are developing spatially-resolved Monte-Carlo simulations of the…
We consider the classical problem of particle diffusion in $d$-dimensional radially-symmetric systems with absorbing boundaries. A key quantity to characterise such diffusive transport is the evolution of the proportion of particles…
The exact spheroidal-function series solution for the time-harmonic acoustic scattering of a plane wave by two fluid confocal prolate spheroids is developed and a numerical implementation is formulated and validated by independent methods.…
In this work, we present a neural approach to reconstructing rooted tree graphs describing hierarchical interactions, using a novel representation we term the Lowest Common Ancestor Generations (LCAG) matrix. This compact formulation is…
Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…
We present the SpinParser open-source software [ https://github.com/fbuessen/SpinParser ]. The software is designed to perform pseudofermion functional renormalization group (pf-FRG) calculations for frustrated quantum magnets in two and…
This study presents deep neural network solutions to a time-integrated Smoluchowski equation modeling the mean first passage time of nanoparticles traversing the slit-well microfluidic device. This physical scenario is representative of a…
We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in solid-state materials. The code is based on the noncollinear…
Computational models of acoustic wave propagation are frequently used in transcranial ultrasound therapy, for example, to calculate the intracranial pressure field or to calculate phase delays to correct for skull distortions. To allow…
We present a multithreaded event-chain Monte Carlo algorithm (ECMC) for hard spheres. Threads synchronize at infrequent breakpoints and otherwise scan for local horizon violations. Using a mapping onto absorbing Markov chains, we rigorously…
Two-beam coupling within the field of nonlinear optics, which transfers energy from one light beam to the other under certain conditions, has received considerable attention in inertial confinement fusion (ICF) and plasma optics. To…
Every practical method to solve the Schr\"odinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. For computational chemistry, it is decisive to quantify the…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the…
Representative Elementary Volume (REV) at which the material properties do not vary with change in volume is an important quantity for making measurements or simulations which represent the whole. We discuss the geometrical method to…