Related papers: Time-Dependent Density Functional Theory with the …
The FTTH (Fiber To The Home) market currently needs new network maintenance technologies that can, economically and effectively, cope with massive fiber plants. However, operating these networks requires adequate means for an effective…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
Machine-learning models can be trained to predict the converged electron charge density of a density functional theory (DFT) calculation. In general, the value of the density at a given point in space is invariant under global translations…
The Taylor Interpolation through FFT (TI-FFT) algorithm for the computation of the electromagnetic wave propagation in the quasi-planar geometry within the half-space is proposed in this article. There are two types of TI-FFT algorithm,…
A new work has been proposed in this paper in order to overcome one of the main drawbacks that found in the Orthogonal Frequency Division Multiplex (OFDM) systems, namely Peak to Average Power Ratio (PAPR). Furthermore, this work will be…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
The sound-localization and, in particular, biosonar system of toothed whales is exceptionally performant. How this is achieved is not clear, given that: (i) toothed whales have no pinnae; (ii) while their auditory pathways have been studied…
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…
Orthogonal time frequency space (OTFS) modulation has been proposed recently as a new waveform in the context of doubly-selective multi-path channels. This article proposes a novel pilot design that improves OTFS spectral efficiency (SE)…
The use of multitaper estimates for spectral proper orthogonal decomposition (SPOD) is explored. Multitaper and multitaper-Welch estimators that use discrete prolate spheroidal sequences (DPSS) as orthogonal data windows are compared to the…
Backwards-wave (BW) materials that have simultaneously negative real parts of their electric permittivity and magnetic permeability can support waves where phase and power propagation occur in opposite directions. These materials were…
Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…
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…
In this paper, we propose an augmented subspace based adaptive proper orthogonal decomposition (POD) method for solving the time dependent partial differential equations. By augmenting the POD subspace with some auxiliary modes, we obtain…
Practical aspects of orthogonal time frequency space (OTFS), such as channel estimation and its performance in fractional delay-Doppler (DD) channels, are a lively topic in the OTFS community. Oversampling and pulse shaping are also…
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical excitations and electronic stopping. Within RT-TDDFT…
Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary rapidly near nuclei yet remain delocalized across many unit…
Orthogonal Time Frequency Space (OTFS) modulation is a recently proposed scheme for time-varying narrowband channels in terrestrial radio-frequency communications. Underwater acoustic (UWA) and ultra-wideband (UWB) communication systems, on…