Related papers: Time-Dependent Density Functional Theory with the …
The orthogonal delay-Doppler (DD) division multiplexing (ODDM) modulation has recently been proposed as a promising solution for ensuring reliable communications in high mobility scenarios. In this work, we investigate the time-frequency…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
High Peak-to-Average Power Ratio (PAPR) is still a common issue in multicarrier signal modulation systems such as Orthogonal Chirp Division Multiplexing (OCDM) and Affine Frequency Division Multiplexing (AFDM), which are envisioned to play…
This paper is dedicated to the study of the orthogonal decomposition of spatially and temporally distributed signals in fluid-structure interaction problems. First application is concerned with the analysis of wall-pressure distributions…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
Analogous to time signals that can be composed of multiple frequency functions, we use uniquely structured orthogonal spatial modes to create different beam shapes. We tailor the spatial structure by judiciously choosing a weighted…
In this work, we study the time-frequency (TF) localization characteristics of the prototype pulse of orthogonal delay-Doppler (DD) division multiplexing modulation, namely, the DD plane orthogonal pulse (DDOP). The TF localization…
The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…
Imaginary-time time-dependent Density functional theory (it-TDDFT) has been proposed as an alternative method for obtaining the ground state within density functional theory (DFT) which avoids some of the difficulties with convergence…
Diffusion Transformers (DiTs) achieve remarkable performance within image generation via the transformer architecture. Conventionally, DiTs are constructed by stacking serial isotropic global modeling transformers, which face significant…
This work concerns the asymptotic analysis of high-frequency wave propagation in randomly layered media with fast variations and long-range correlations. The analysis takes place in the 3D physical space and weak-coupling regime. The role…
An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
Delay-Doppler (DD) signal processing has emerged as a powerful tool for analyzing multipath and time-varying channel effects. Due to the inherent sparsity of the wireless channel in the DD domain, compressed sensing (CS) based techniques,…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Orthogonal time-frequency space (OTFS) modulation has emerged as a powerful wireless communication technology that is specifically designed to address the challenges of high-mobility scenarios and significant Doppler effects. Unlike…
Joint image compression and wireless transmission remain relatively underexplored compared to generic image restoration, despite its importance in practical communication systems. We formulate this problem under an equivalent linear model,…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…