计算物理
The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…
In this paper, we present a novel methodology for automatic adaptive weighting of Bayesian Physics-Informed Neural Networks (BPINNs), and we demonstrate that this makes it possible to robustly address multi-objective and multi-scale…
An adaptive projection-based reduced-order model (ROM) formulation is presented for model-order reduction of problems featuring chaotic and convection-dominant physics. An efficient method is formulated to adapt the basis at every time-step…
The Lanczos algorithm has proven itself to be a valuable matrix eigensolver for problems with large dimensions, up to hundreds of millions or even tens of billions. The computational cost of using any Lanczos algorithm is dominated by the…
Predicting the occurence of rare and extreme events in complex systems is a well-known problem in non-equilibrium physics. These events can have huge impacts on human societies. New approaches have emerged in the last ten years, which…
The exact numerical simulation of plasma turbulence is one of the assets and challenges in fusion research. For grid-based solvers, sufficiently fine resolutions are often unattainable due to the curse of dimensionality. The sparse grid…
VORO++ is a software library written in C++ for computing the Voronoi tessellation, a technique in computational geometry that is widely used for analyzing systems of particles. VORO++ was released in 2009 and is based on computing the…
A jump-diffusion process along with a particle scheme is devised as an accurate and efficient particle solution to the Boltzmann equation. The proposed process (hereafter Gamma-Boltzmann model) is devised to match the evolution of all…
This work discusses the numerical approximation of a nonlinear reaction-advection-diffusion equation, which is a dimensionless form of the Weertman equation. This equation models steadily-moving dislocations in materials science. It reduces…
We introduce a framework for generating samples of a distribution given a finite number of its moments, targeted to particle-based solutions of kinetic equations and rarefied gas flow simulations. Our model, referred to as the…
We present a general computational framework to investigate ground state properties of quantum spin models on infinite two-dimensional lattices using automatic differentiation-based gradient optimization of infinite projected entangled-pair…
Constructing more expressive ansatz has been a primary focus for quantum Monte Carlo, aimed at more accurate \textit{ab initio} calculations. However, with more powerful ansatz, e.g. various recent developed models based on neural-network…
Many successful machine learning methods have been developed for microwave inversion problems. However, so far, their inversion has been performed only at the specifically trained frequencies. To make the machine-learning-based inversion…
Identifying parameters of computational models from experimental data, or model calibration, is fundamental for assessing and improving the predictability and reliability of computer simulations. In this work, we propose a method for…
In this paper, we generalize the Quantum Kinetic Monte Carlo (QKMC) method of the Schrodinger equation, which was first proposed by [Z. Cai and J. Lu. SIAM J. Sci. Comput., 40(3):B706-B722, 2018] to the Lindblad equation. This algorithm…
Predictive atomistic simulations are increasingly employed for data intensive high throughput studies that take advantage of constantly growing computational resources. To handle the sheer number of individual calculations that are needed…
Calculating fusion reactivity involves a complex six-dimensional integral of the fusion cross section and ion velocity distributions of two reactants. We demonstrate a simple Monte Carlo approach that efficiently computes this integral for…
Neural network potentials for kaolinite minerals have been fitted to data extracted from density functional theory calculation that were performed using the revPBE + D3 and revPBE + vdW functionals. These potentials have then been used to…
GROMACS is one of the most widely used HPC software packages using the Molecular Dynamics (MD) simulation technique. In this work, we quantify GROMACS parallel performance using different configurations, HPC systems, and FFT libraries…
In this paper, we develop a general rectangular multiple-relaxation-time lattice Boltzmann (RMRT-LB) method for the Navier-Stokes equations (NSEs) and nonlinear convection-diffusion equation (NCDE) by extending our recent unified framework…