Related papers: Simplifying FFT-based methods for solid mechanics …
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…
Full waveform inversion (FWI) is able to construct high-resolution subsurface models by iteratively minimizing discrepancies between observed and simulated seismic data. However, its implementation can be rather involved for complex wave…
The computational efficiency of the Finite-Difference Time-Domain (FDTD) method can be significantly reduced by the presence of complex objects with fine features. Small geometrical details impose a fine mesh and a reduced time step,…
Lithology discrimination is a crucial activity in characterizing oil reservoirs, and processing lithology microscopic images is an essential technique for investigating fossils and minerals and geological assessment of shale oil…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
We present an efficient solver for massively-parallel direct numerical simulations of incompressible turbulent flows. The method uses a second-order, finite-volume pressure-correction scheme, where the pressure Poisson equation is solved…
Diffusion models are proficient at generating high-quality images. They are however effective only when operating at the resolution used during training. Inference at a scaled resolution leads to repetitive patterns and structural…
Inverse design of complex flows is notoriously challenging because of the high cost of high dimensional optimization. Usually, optimization problems are either restricted to few control parameters, or adjoint-based approaches are used to…
Automatic Differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions.…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
This paper proposes a multivariable extremum seeking scheme using Fast Fourier Transform (FFT) for a network of subsystems working towards optimizing the sum of their local objectives, where the overall objective is the only available…
The fundamentals of Fourier Transform are presented, with analytical solutions derived for Continuous Fourier Transform (CFT) of truncated signals, to benchmark against Fast Fourier Transform (FFT). Certain artifacts from FFT were…
The Fast Fourier Transform(FFT) is a classic signal processing algorithm that is utilized in a wide range of applications. For image processing, FFT computes on every pixel's value of an image, regardless of their properties in frequency…
This paper is devoted to the efficient numerical solution of the Helmholtz equation in a two- or three-dimensional rectangular domain with an absorbing boundary condition (ABC). The Helmholtz problem is discretized by standard bilinear and…
Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…
Effective Field Theories (EFTs) provide a framework for capturing the effects of yet unseen heavy degrees of freedom in a model-independent manner. However, constructing a complete and minimal set of operators, especially at higher mass…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…