Related papers: Multi-radius Soler-Williams Augmented Plane Waves …

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…

Elastic metasurfaces offer precise control over elastic waves for applications such as vibration isolation, sensing, and imaging. However, achieving high-efficiency and scattering-free performance with complex functionalities remains a…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…

We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…

Hybrid functionals often improve considerably the accuracy of density-functional calculations, in particular of quantities resulting from the band structure. In plane-wave (PW) calculations this benefit comes at the cost of an increase in…

In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…

Generalized Plane Waves (GPWs) were introduced to take advantage of Trefftz methods for problems modeled by variable coefficient equations. Despite the fact that GPWs do not satisfy the Trefftz property, i.e. they are not exact solutions to…

For most of the state-of-the-art speech enhancement techniques, a spectrogram is usually preferred than the respective time-domain raw data since it reveals more compact presentation together with conspicuous temporal information over a…

We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…

The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…

This paper investigates the network-assisted full-duplex (NAFD) cell-free millimeter-wave (mmWave) networks, where the distribution of the transmitting access points (T-APs) and receiving access points (R-APs) across distinct geographical…

Time-dependent spin density functional theory (TD-SDFT) allows the theoretical description of spin and magnetization dynamics in electronic systems from first quantum mechanical principles. TD-SDFT accounts for electronic interaction…

GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…

In this study, novel low-loss waveguides and power dividers for ultra-broadband surface plasmon polaritons (SPPs) are introduced. This article uses complementary metasurfaces in place of traditional SPP, which are typically produced as…

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…

Millimeter wave multiple-input multiple-output (mmWave-MIMO) systems with small number of radio-frequency (RF) chains have limited multiplexing gain. Spatial path index modulation (SPIM) is helpful in improving this gain by utilizing…

We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…