The study of strongly out-of-equilibrium states and their time evolution towards thermalization is critical to the understanding of an ever widening range of physical processes. We present a numerical method that for the first time allows for the numerical solution of the most difficult part of the time-dependent Boltzmann equation: the full scattering term. Any number of bands (and quasiparticles) with arbitrary dispersion, any number of high order scattering channels (we show here four legs scatterings: electron-electron scattering) can be treated far from equilibrium. No assumptions are done on the population and all the Pauli-blocking factors are included in the phase-space term of the scattering. The method can be straightforwardly interfaced to a deterministic solver for the transport. Finally and most critically, the method conserves to machine precision the particle number, momentum and energy for any resolution, making the computation of the time evolution till complete thermalization possible. We apply this approach to two examples, a metal and a semiconductor, undergoing thermalization from a strongly out-of-equilibrium laser excitation. These two cases, which are in literature treated hitherto under a number of approximations, can be addressed free from those approximations and straightforwardly within the same numerical method.
The Poisson-Boltzmann model is an effective and popular approach for modeling solvated biomolecules in continuum solvent with dissolved electrolytes. In this paper, we report our recent work in developing a Galerkin boundary integral method for solving the Poisson-Boltzmann (PB) equation. The solver has combined advantages in accuracy, efficiency, and memory usage as it applies a well-posed boundary integral formulation to circumvent many numerical difficulties associated with the PB equation and uses an O(N) Cartesian Fast Multipole Method (FMM) to accelerate the GMRES iteration. In addition,…
Electroconvective flow between two infinitely long parallel electrodes is investigated via a multiphysics computational model. The model solves for spatiotemporal flow properties using two-relaxation-time Lattice Boltzmann Method for fluid and charge transport coupled to Fast Fourier Transport Poisson solver for the electric potential. The segregated model agrees with the previous analytical and numerical results providing a robust approach for modeling electrohydrodynamic flows.
We describe the implementation of kinetic solvers in 1d2v phase space using adaptive Cartesian mesh. Spherical coordinates in velocity space are used to simplify the Lorentz and Fokker-Planck collisional operators. The key capabilities of the new solvers are illustrated for electron elastic scattering, acceleration, continuous energy loss in collisions, and ionization processes in weakly-ionized plasma. We have also implemented two-stream approach to reduce computational cost for studies of gas breakdown dynamics in the presence of runaway electrons. The benefits and limitations of the non-spl…
The Poisson-Boltzmann (PB) implicit solvent model is a popular framework for studying the electrostatics of biomolecules immersed in water with dissolved salt. In this model the dielectric interface between the biomolecule and solvent is often taken to be the molecular surface or solvent-excluded surface (SES), and the quality of the SES triangulation is critical in boundary element simulations of the PB model. In this work we compare the MSMS and NanoShaper surface triangulation codes for a set of 38 biomolecules. While MSMS produces triangles of exceedingly small area and large aspect ratio,…
The Time Dependent Boltzmann equation (TDBE) is a viable option to study strongly out-of-equilibrium thermalization dynamics which are becoming increasingly critical for many novel physical applications like Ultrafast thermalization, Terahertz radiation etc. However its applicability is greatly limited by the impractical scaling of the solution to its scattering integral term. In our previous work\cite{Michael} we had proposed a numerical solver to calculate the scattering integral term in the TDBE and then improved on it\cite{1DPaper} to include second degree momentum discretisation and adapt…
LBFAST: A Lightweight Moment-Represented Lattice Boltzmann Solver for Multi-GPU Architectures
Istituto per le Applicazioni del Calcolo, Consiglio Nazionale delle Ricerche（意大利国家研究委员会计算应用研究所）；Roma Tre University（罗马第三大学）；CINECA；NVIDIA Development UK Ltd（英伟达英国开发有限公司）；Center for Life Nano- & Neuro-Science, Fondazione Istituto Italiano di Tecnologia（意大利理工大学基金会生命纳米与神经科学中心）；Harvard University（哈佛大学）
Study of far-from-equilibrium thermalization dynamics in quantum materials, including the dynamics of different types of quasiparticles, is becoming increasingly crucial. However, the inherent complexity of either the full quantum mechanical treatment or the solution of the scattering integral in the Boltzmann approach, has significantly limited the progress in this domain. In our previous work we had developed a solver to calculate the scattering integral in the Boltzmann equation. The solver is free of any approximation (no linearisation of the scattering operator, no close-to-equilibrium ap…
This paper studies an efficient numerical method for solving modified Poisson-Boltzmann (MPB) equations with the self Green's function as a state equation to describe electrostatic correlations in ionic systems. Previously, the most expensive point of the MPB solver is the evaluation of Green's function. The evaluation of Green's function requires solving high-dimensional partial differential equations, which is the computational bottleneck for solving MPB equations. Numerically, the MPB solver only requires the evaluation of Green's function as the diagonal part of the inverse of the discrete…
A Self-Adjusting FEM-BEM Coupling Scheme for the Nonlinear Poisson-Boltzmann Equation
Universidad Técnica Federico Santa María（弗雷德里科·圣塔玛丽亚技术大学）；Kingston University London（金斯顿大学伦敦分校）；Centro Científico Tecnológico de Valparaíso (CCTVal)（瓦尔帕莱索科技中心）
A hybrid lattice Boltzmann/finite-difference solver for low Mach thermo-compressible flows developed in earlier works is extended to more realistic and challenging configurations involving turbulence and complex geometries in the present article. The major novelty here as compared to previous contributions is the application of a more robust collision operator, considerably extending the stability of the original single relaxation time model and facilitating larger Reynolds number flow simulations. Additionally, a subgrid model and the thickened flame approach have also been added allowing for…
Phonon Boltzmann transport equation (BTE) is an important tool for studying the nanoscale thermal transport. Because phonons have a large spread in their properties, the non-gray (i.e. considering different phonon bands) phonon BTE is needed to accurately capture the nanoscale transport phenomena. However, BTE solvers generally require large computational cost. Non-gray modeling imposes significant additional complexity to the numerical simulations, which hinders the modeling of real nanoscale systems. In this work, we address this issue by a systematic investigation on the phonon band discret…
This work thoroughly investigates a semi-Lagrangian lattice Boltzmann (SLLBM) solver for compressible flows. In contrast to other LBM for compressible flows, the vertices are organized in cells, and interpolation polynomials up to fourth order are used to attain the off-vertex distribution function values. Differing from the recently introduced Particles on Demand (PoD) method, the method operates in a static, non-moving reference frame. Yet the SLLBM in the present formulation grants supersonic flows and exhibits a high degree of Galilean invariance. The SLLBM solver allows for an independent…
The Lattice Boltzmann Method algorithm is simplified by assuming constant numerical viscosity (the relaxation time is fixed at $τ=1$). This leads to the removal of the distribution function from the computer memory. To test the solver the Poiseuille and Driven Cavity flows are simulated and analyzed. The error of the solution decreases with the grid size L as $L^{-2}$. Compared to the standard algorithm, the presented formulation is simpler and shorter in implementation. It is less error-prone and needs significantly less working memory in low Reynolds number flows. Our tests showed that the a…
Efficient modeling of rarefied flow has drawn widespread interest for practical engineering applications. In the present work, we proposed the Grad's distribution function for 13 moments-based moment gas kinetic solver (G13-MGKS) and the macroscopic governing equations are derived based on the moment integral of discrete Boltzmann equation in the finite volume framework. Numerical fluxes at the cell interface related to the macroscopic variables, stress and heat flux can be reconstructed from the Boltzmann integration equation at surrounding points of the cell interface directly, so the compli…
Physics Enhanced Deep Surrogates for the Phonon Boltzmann Transport Equation
School of Computational Science and Engineering, Georgia Institute of Technology（计算科学与工程学院，佐治亚理工学院）；Institute for Soldier Nanotechnologies, Massachusetts Institute of Technology（士兵纳米技术研究所，麻省理工学院）
An implicit high-order discontinuous Galerkin (DG) method is developed to find steady-state solution of rarefied gas flow described by the Boltzmann equation with full collision operator. In the physical space, velocity distribution function is approximated by the piecewise polynomials of degree up to 4, while in the velocity space the fast spectral method is incorporated into the DG to evaluate the collision operator. A specific polynomial approximation for the collision operator is proposed to reduce the computational complexity of the fast spectral method by $K$ times, where for two-dimensi…
We present BTE-Barna (Boltzmann Transport Equation - Beyond the Rta for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work with nanosystems based on 2D materials with complex geometries. To properly capture how the phonon occupations evolve in momentum space as a result of scattering, we have supplemented the relaxation-time approximation with an implementation of the propagator for the full linearized version of the PBTE. The code can now find solutions for finite and extended d…
Wereportonanewmultiscalemethodapproachforthestudyofsystemswith wide separation of short-range forces acting on short time scales and long-range forces acting on much slower scales. We consider the case of the Poisson-Boltzmann equation that describes the long-range forces using the Boltzmann formula (i.e. we assume the medium to be in quasi local thermal equilibrium). We developed a new approach where fields and particle information (mediated by the equations for their moments) are solved self-consistently. The new approach is implicit and numerically stable, providing exact energy conservatio…
Computer algebra systems play an important role in science as they facilitate the development of new theoretical models. The resulting symbolic equations are often implemented in a compiled programming language in order to provide fast and portable codes for practical applications. We describe sympy2c, a new Python package designed to bridge the gap between the symbolic development and the numerical implementation of a theoretical model. sympy2c translates symbolic equations implemented in the SymPy Python package to C/C++ code that is optimized using symbolic transformations. The resulting fu…
Boltzmann transport equation (BTE) is an ideal tool to describe the multiscale phonon transport phenomena, which are critical to applications like microelectronics cooling. Numerically solving phonon BTE is extremely computationally challenging due to the high dimensionality of such problems, especially when mode-resolved properties are considered. In this work, we demonstrate the use of physics-informed neural networks (PINNs) to efficiently solve phonon BTE for multiscale thermal transport problems with the consideration of phonon dispersion and polarization. In particular, a PINN framework …
The accuracy and stability of implicit CFD codes are frequently impaired by the decoupling between variables, which can ultimately lead to numerical divergence. Coupled solvers, which solve all the governing equations simultaneously, have the potential to fix this problem. In this work, we report the implementation of coupled solvers for transient and steady-state electrically-driven flow simulations in the finite-volumes framework. The numerical method, developed in OpenFOAM, is generic for Newtonian and viscoelastic fluids and is formulated for the Poisson-Nernst-Planck and Poisson-Boltzmann…
