Related papers: DBFFT: A displacement based FFT approach for non-l…
Fourier solvers have become efficient tools to establish structure-property relations in heterogeneous materials. Introduced as an alternative to the Finite Element (FE) method, they are based on fixed-point solutions of the…
The factor graph decentralized data fusion (FG-DDF) framework was developed for the analysis and exploitation of conditional independence in {heterogeneous Bayesian decentralized fusion problems, in which robots update and fuse pdfs over…
We propose and compare different strategies to construct dynamic density functional theories (DDFTs) for inhomogeneous polymer systems close to equilibrium from microscopic simulation trajectories. We focus on the systematic construction of…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
By viewing the nonuniform discrete Fourier transform (NUDFT) as a perturbed version of a uniform discrete Fourier transform, we propose a fast, stable, and simple algorithm for computing the NUDFT that costs $\mathcal{O}(N\log…
Communication efficiency is a widely recognised research problem in Federated Learning (FL), with recent work focused on developing techniques for efficient compression, distribution and aggregation of model parameters between clients and…
Long Time Coherent Integration (LTCI) aims to accumulate target energy through long time integration, which is an effective method for the detection of a weak target. However, for a moving target, defocusing can occur due to range migration…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the "real-space" DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
An efficient numerical method is proposed for computing the Dirichlet-to-Neumann (DtN) map associated with the exterior Dirichlet problem for the two-dimensional Helmholtz equation with an inhomogeneous term. The exterior solution is…
In this article, we develop comprehensive frequency domain methods for estimating and inferring the second-order structure of spatial point processes. The main element here is on utilizing the discrete Fourier transform (DFT) of the point…
We construct a new functional for the single particle Green's function, which is a variant of the standard Baym Kadanoff functional. The stability of the stationary solutions to the new functional is directly related to aspects of the…
To address limitations of the graph fractional Fourier transform (GFRFT) Wiener filtering and the traditional joint time-vertex fractional Fourier transform (JFRFT) Wiener filtering, this study proposes a filtering method based on the…
Guaranteed upper-lower bounds on homogenized coefficients, arising from the periodic cell problem, are calculated in a scalar elliptic setting. Our approach builds on the recent variational reformulation of the Moulinec-Suquet (1994) Fast…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…