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Register a new userA Projection-based Reduced-order Method for Electron Transport Problems with Long-range Interactions
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Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to accurately compute the Coulomb potential. This article presents a reduced-order approach, by deriving an open quantum model for the reduced density-matrix. To treat the transient dynamics, the problem is placed in a reduced-order framework. The dynamics, described by the Liouville von Neumann equation, is projected to subspaces using a Petrov-Galerkin projection. In order to recover the global electron density profile as a vehicle to compute the Coulomb potential, we propose a domain decomposition approach, where the computational domain also includes segments of the bath that are selected using logarithmic grids. This approach leads to a multi-component self-energy that enters the effective Hamiltonian. We demonstrate the accuracy of the reduced model using a molecular junction built from a Lithium chains.
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The Kolmogorov $n$-width of the solution manifolds of transport-dominated problems can decay slowly. As a result, it can be challenging to design efficient and accurate reduced order models (ROMs) for such problems. To address this issue, we propose a new learning-based projection method to construct nonlinear adaptive ROMs for transport problems. The construction follows the offline-online decomposition. In the offline stage, we train a neural network to construct adaptive reduced basis dependent on time and model parameters. In the online stage, we project the solution to the learned reduced manifold. Inheriting the merits from both deep learning and the projection method, the proposed method is more efficient than the conventional linear projection-based methods, and may reduce the generalization error of a solely learning-based ROM. Unlike some learning-based projection methods, the proposed method does not need to take derivatives of the neural network in the online stage.
In this paper, we develop a simplified hybrid weighted essentially non-oscillatory (WENO) method combined with the modified ghost fluid method (MGFM) [28] to simulate the compressible two-medium flow problems. The MGFM can turn the two-medium flow problems into two single-medium cases by defining the ghost fluids status in terms of the predicted the interface status, which makes the material interface invisible. For the single medium flow case, we adapt between the linear upwind scheme and the WENO scheme automatically by identifying the regions of the extreme points for the reconstruction polynomial as same as the hybrid WENO scheme [50]. Instead of calculating their exact locations, we only need to know the regions of the extreme points based on the zero point existence theorem, which is simpler for implementation and saves computation time. Meanwhile, it still keeps the robustness and has high efficiency. Extensive numerical results for both one and two dimensional two-medium flow problems are performed to demonstrate the good performances of the proposed method.
This paper proposes the use of a Spectral method to simulate diffusive moisture transfer through porous materials as a Reduced-Order Model (ROM). The Spectral approach is an a priori method assuming a separated representation of the solution. The method is compared with both classical Euler implicit and Crank-Nicolson schemes, considered as large original models. Their performance - in terms of accuracy, complexity reduction and CPU time reduction - are discussed for linear and nonlinear cases of moisture diffusive transfer through single and multi-layered one-dimensional domains, considering highly moisture-dependent properties. Results show that the Spectral reduced-order model approach enables to simulate accurately the field of interest. Furthermore, numerical gains become particularly interesting for nonlinear cases since the proposed method can drastically reduce the computer run time, by a factor of 100, when compared to the traditional Crank-Nicolson scheme for one-dimensional applications.
Ill-posed linear inverse problems appear in many image processing applications, such as deblurring, super-resolution and compressed sensing. Many restoration strategies involve minimizing a cost function, which is composed of fidelity and prior terms, balanced by a regularization parameter. While a vast amount of research has been focused on different prior models, the fidelity term is almost always chosen to be the least squares (LS) objective, that encourages fitting the linearly transformed optimization variable to the observations. In this paper, we examine a different fidelity term, which has been implicitly used by the recently proposed iterative denoising and backward projections (IDBP) framework. This term encourages agreement between the projection of the optimization variable onto the row space of the linear operator and the pseudo-inverse of the linear operator (back-projection) applied on the observations. We analytically examine the difference between the two fidelity terms for Tikhonov regularization and identify cases (such as a badly conditioned linear operator) where the new term has an advantage over the standard LS one. Moreover, we demonstrate empirically that the behavior of the two induced cost functions for sophisticated convex and non-convex priors, such as total-variation, BM3D, and deep generative models, correlates with the obtained theoretical analysis.
We propose a fast potential splitting Markov Chain Monte Carlo method which costs $O(1)$ time each step for sampling from equilibrium distributions (Gibbs measures) corresponding to particle systems with singular interacting kernels. We decompose the interacting potential into two parts, one is of long range but is smooth, and the other one is of short range but may be singular. To displace a particle, we first evolve a selected particle using the stochastic differential equation (SDE) under the smooth part with the idea of random batches, as commonly used in stochastic gradient Langevin dynamics. Then, we use the short range part to do a Metropolis rejection. Different from the classical Langevin dynamics, we only run the SDE dynamics with random batch for a short duration of time so that the cost in the first step is $O(p)$, where $p$ is the batch size. The cost of the rejection step is $O(1)$ since the interaction used is of short range. We justify the proposed random-batch Monte Carlo method, which combines the random batch and splitting strategies, both in theory and with numerical experiments. While giving comparable results for typical examples of the Dyson Brownian motion and Lennard-Jones fluids, our method can save more time when compared to the classical Metropolis-Hastings algorithm.
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