相关论文: Revisiting Transformation and Directional Technolo…

The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…

To measure the shape similarity of point sets, various notions of the Hausdorff distance under translation are widely studied. In this context, for an $n$-point set $P$ and $m$-point set $Q$ in $\mathbb{R}^d$, we consider the task of…

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…

Learning a distance function or metric on a given data manifold is of great importance in machine learning and pattern recognition. Many of the previous works first embed the manifold to Euclidean space and then learn the distance function.…

The non-equidistant fast Fourier transform (NFFT) is an extension of the famous fast Fourier transform (FFT), which can be applied to non-equidistantly sampled data in time/space or frequency domain. It is an approximative algorithm that…

Time-dependent current-density-functional theory (TDCDFT) provides an in principle exact scheme to calculate efficiently response functions for a very broad range of applications. However, the lack of approximations valid for a range of…

We initiate an approach to constraining conformal field theory (CFT) data at finite temperature using methods inspired by the conformal bootstrap for vacuum correlation functions. We focus on thermal one- and two-point functions of local…

Nonuniform Fourier data are routinely collected in applications such as magnetic resonance imaging, synthetic aperture radar, and synthetic imaging in radio astronomy. To acquire a fast reconstruction that does not require an online inverse…

Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…

Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…

The joint nonanticipative rate distortion function (NRDF) for a tuple of random processes with individual fidelity criteria is considered. Structural properties of optimal test channel distributions are derived. Further, for the application…

In this work we present TRFD, a derivative-free trust-region method based on finite differences for minimizing composite functions of the form $f(x)=h(F(x))$, where $F$ is a black-box function assumed to have a Lipschitz continuous…

In this paper we construct directionally sensitive functions that can be viewed as directional time-frequency representations. We call such a sequence a rotational uniform covering frame and by studying rotations of the frame, we derive the…

A geometrically polar granular rod confined in 2-D geometry, subjected to a sinusoidal vertical oscillation, undergoes noisy self-propulsion in a direction determined by its polarity. When surrounded by a medium of crystalline spherical…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

Orthogonal time frequency space (OTFS) is a promising waveform in high mobility scenarios for it fully exploits the time-frequency diversity using a discrete Fourier transform (DFT) based two dimensional spreading. However, it trades off…

Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-correlation functional has wide-ranging applications in chemistry and material science simulations. However, it can be thousands of times more expensive than…