计算物理
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…
We outline the development of a data science module within OpenFOAM which allows for the in-situ deployment of trained deep learning architectures for general-purpose predictive tasks. This module is constructed with the TensorFlow C API…
Pseudospectral time domain (PSTD) methods are widely used in many branches of acoustics for the numerical solution of the wave equation, including biomedical ultrasound and seismology. The use of the Fourier collocation spectral method in…
We define the pressure of a porous medium in terms of the grand potential, and compute its value in a nano-confined or nano-porous medium, meaning a medium where thermodynamic equations need be adjusted for smallness. On the nano-scale, the…
Boltzmann generators approach the sampling problem in many-body physics by combining a normalizing flow and a statistical reweighting method to generate samples of a physical system's equilibrium density. The equilibrium distribution is…
We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modelling electronic structure and transport. Our method is based on the tight-binding method and non-equilibrium Green's…
Simflowny is an open platform which automatically generates efficient parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support simultaneously a quite…
Acoustic scattering from layered seafloors exhibits dependence on both the mean geoacoustic layering, as well as the roughness properties of each layer. Several theoretical treatments of this environment exist, including the small roughness…
The application of deep learning toward discovery of data-driven models requires careful application of inductive biases to obtain a description of physics which is both accurate and robust. We present here a framework for discovering…
In this work, we numerically study linear stability of multiple steady-state solutions to a type of steric Poisson--Nernst--Planck (PNP) equations with Dirichlet boundary conditions, which are applicable to ion channels. With numerically…
We present a novel adaptive machine-learning based approach for reconstructing three-dimensional (3D) crystals from coherent diffraction imaging (CDI). We represent the crystals using spherical harmonics (SH) and generate corresponding…
This paper develops the equilibrium equations describing the flexoelectric effect in soft dielectrics under large deformations. Previous works have developed related theories using a flexoelectric coupling tensor of mixed material-spatial…
Automated identification of protein conformational states from simulation of an ensemble of structures is a hard problem because it requires teaching a computer to recognize shapes. We adapt the naive Bayes classifier from the machine…
We present a hybrid approach to groundwater transport modeling, "CTRW-on-a-streamline", that allows continuous-time random walk (CTRW) particle tracking on large-scale, explicitly-delineated heterogeneous groundwater velocity fields. The…
Electron tomography has achieved higher resolution and quality at reduced doses with recent advances in compressed sensing. Compressed sensing (CS) theory exploits the inherent sparse signal structure to efficiently reconstruct…
The constrained transport (CT) method reflects the state of the art numerical technique for preserving the divergence-free condition of magnetic field to machine accuracy in multi-dimensional MHD simulations performed with Godunov-type, or…
A space-time collocation method (STCM) using asymptotically-constant basis functions is proposed and applied to the quantum Hamiltonian constraint for a loop-quantized treatment of the Schwarzschild interior. Canonically, these descriptions…
We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Greens function coupled cluster (GFCC) formalism to calculate…
In chaotic systems, such as turbulent flows, the solutions to tangent and adjoint equations exhibit an unbounded growth in their norms. This behavior renders the instantaneous tangent and adjoint solutions unusable for sensitivity analysis.…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…