Related papers: DBFFT: A displacement based FFT approach for non-l…
We extend the finite element method introduced by Lakkis and Pryer [2011] to approximate the solution of second order elliptic problems in nonvariational form to incorporate the discontinuous Galerkin (DG) framework. This is done by viewing…
A new method to represent and approximate rotation matrices is introduced. The method represents approximations of a rotation matrix $Q$ with linearithmic complexity, i.e. with $\frac{1}{2}n\lg(n)$ rotations over pairs of coordinates,…
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron…
In recent literature on trapped ultracold atomic gases, calculations for 2D-systems are often done within the Dynamical Mean Field Theory (DMFT) approximation. In this paper, we compare DMFT to a fully two-dimensional, self-consistent…
In many mechanical, electrical, and general physical systems evolving over time or space, spectral analysis methods as Fast Fourier Transform (FFT), Short Term Fourier Transform (STFT), Power Spectrum Density (PSD) plays a very important…
In this work, we apply the adaptive discontinuous Galerkin (DGAFEM) method to the convection dominated non-linear, quasi-stationary diffusion-convection-reaction equations. We propose an efficient preconditioner using a matrix reordering…
The graph fractional Fourier transform (GFRFT) for unitary graph Fourier transform (GFT) matrices can be interpreted through the scalar function $e^{j\alpha\theta}$ on the unit circle. Under the principal branch, its Fourier-series…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
In this paper, we propose a novel joint coding-modulation technique based on serial concatenation of orthogonal linear transform, such as discrete Fourier transform (DFT) or Walsh-Hadamard transform (WHT), with memoryless nonlinearity. We…
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…
The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Knowledge on evolving physical fields is of paramount importance in science, technology, and economics. Dynamical field inference (DFI) addresses the problem of reconstructing a stochastically driven, dynamically evolving field from finite…
Fluctuation theorems (FTs) quantify the thermodynamic reversibility of a system, and for deterministic systems they are defined in terms of the dissipation function. However, in a nonequilibrium steady state of deterministic dynamics, the…
We introduce a nested optimization procedure using semi-definite relaxation for the fitting step in Hamiltonian-based cluster dynamical mean-field theory (DMFT) methodologies. We show that the proposed method is more efficient and flexible…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
This paper introduces a novel, robust, and computationally efficient framework for high-quality quadrilateral mesh generation on general two-dimensional domains. The core of the proposed approach is a novel method for computing cross fields…
Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…