Related papers: Frame multiplication theory and a vector-valued DF…
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…
Fourier transform (FT) plays a crucial role in a broad range of applications, from enhancement, restoration and analysis through to security, compression and manipulation. The Fourier transform (FT) is a process that converts a function…
Motivated by a host of recent applications requiring some amount of redundancy, frames are becoming a standard tool in the signal processing toolbox. In this paper, we study a specific class of frames, known as discrete Fourier transform…
Motivated by a host of recent applications requiring some amount of redundancy, frames are becoming a standard tool in the signal processing toolbox. In this paper, we study a specific class of frames, known as discrete Fourier transform…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
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…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
A mathematical relation between elements of one- and multi-dimensional discrete Fourier transforms (DFT) is found. A method of analysing the multi-dimensional data by their single one-dimensional (1-D) DFT is offered. An experiment of…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
A novel addition to the family of integral transforms, the quadratic phase Fourier transform (QPFT) embodies a variety of signal processing tools, including the Fourier transform (FT), fractional Fourier transform (FRFT), linear canonical…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We unify the discrete Fourier transform (DFT), discrete cosine transform (DCT), Walsh-Hadamard, Haar wavelet, Karhunen-Lo\`eve transform, and several others along with their continuous counterparts (Fourier transform, Fourier series,…
A DFT algebroid is a special case of the metric (or Vaisman) algebroid, shown to be relevant in understanding the symmetries of double field theory. In particular, a DFT algebroid is a structure defined on a vector bundle over doubled…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
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.…
This paper is devoted to a discussion of the Discrete Fourier Transform (DFT) representation of a chaotic finite-duration sequence. This representation has the advantage that is itself a finite-duration sequence corresponding to samples…
In this work, we introduce a definition of the Discrete Fourier Transform (DFT) on Euclidean lattices in $\R^n$, that generalizes the $n$-th fold DFT of the integer lattice $\Z^n$ to arbitrary lattices. This definition is not applicable for…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
The $\alpha'$-deformed frame-like Double Field Theory (DFT) is a T-duality and gauge invariant extension of DFT in which generalized Green-Schwarz transformations provide a gauge principle that fixes the higher-derivative corrections. It…
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…