Related papers: Revisiting Transformation and Directional Technolo…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
DFT is the numerical implementation of Fourier transform (FT), and it has many forms. Ordinary DFT (ODFT) and symmetric DFT (SDFT) are the two main forms of DFT. The most widely used DFT is ODFT, and the phase spectrum of this form is…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Analysis of ac electrical systems can be performed via frame transformations in the time-domain or via harmonic transfer functions (HTFs) in the frequency-domain. The two approaches each have unique advantages but are hard to reconcile…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
We give some new results related to the directional short-time Fourier transform (DSTFT) and extend them on the spaces $\mathcal K_{1}(\mathbb R^{n})$ and $\mathcal K_{1}({\mathbb R})\widehat{\otimes}\mathcal U(\mathbb C^n)$ and their…
A general divergence measure for monotonic functions is introduced. Its connections with the f-divergence for convex functions are explored. The main properties are pointed out.
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.…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
In this paper we analyze the joint rate distortion function (RDF), for a tuple of correlated sources taking values in abstract alphabet spaces (i.e., continuous) subject to two individual distortion criteria. First, we derive structural…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Directional transforms have recently raised a lot of interest thanks to their numerous applications in signal compression and analysis. In this letter, we introduce a generalization of the discrete Fourier transform, called steerable DFT…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
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…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
The similarity of the two-point correlation tensor along the streamwise direction in the axi-symmetric jet far-field is analyzed, herein its utility in spectral theory. A separable two-point correlation coefficient has been the basis for…