Related papers: An efficient procedure for the development of opti…
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely…
Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…
We study the non-linear interaction of three parallel Alfv\'en wave packets (AWP) in an initially uniform plasma using 2.5D particle-in-a-cell (PIC) numerical simulations. We aim to help to explain the observation of suprathermal electrons…
Speech bandwidth extension (BWE) refers to widening the frequency bandwidth range of speech signals, enhancing the speech quality towards brighter and fuller. This paper proposes a generative adversarial network (GAN) based BWE model with…
Experimental data for pion photoproduction including differential cross sections and various polarization observables from four reaction channels, $\gamma p \to \pi^0 p$, $\gamma p \to \pi^+n$, $\gamma n \to \pi^- p$ and $\gamma n \to \pi^0…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
A new model for evolving Evolutionary Algorithms (EAs) is proposed in this paper. The model is based on the Multi Expression Programming (MEP) technique. Each MEP chromosome encodes an evolutionary pattern that is repeatedly used for…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…
In this work we review the most common methods for absorbing waves in Reynolds-Averaged Navier-Stokes (RANS) models. The limitations of active wave absorption, originating from its initial assumption of linear wave theory in shallow waters…
This paper presents a new technique to calculate the evolution of a quantum wavefunction in a chosen spatial basis by minimizing the accumulated action. Introduction of a finite temporal basis reduces the problem to a set of linear…
Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary rapidly near nuclei yet remain delocalized across many unit…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…
This work focuses on the study of partial differential equation (PDE) based basis function for Discontinuous Galerkin methods to solve numerically wave-related boundary value problems with variable coefficients. To tackle problems with…
Artificial intelligence can rapidly propose candidate phases and structures from X-ray diffraction (XRD), but these hypotheses often fail in downstream refinement because peak intensities cannot be stably assigned under severe overlap and…
Characterizing the gap eigenmode of shear Alfv\'{e}n waves (SAW) and its interaction with energetic ions is important to the success of magnetically confined fusion. Previous studies have reported an experimental observation of the spectral…
Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that…
The new single-channel, single-energy partial wave analysis method based on a simultaneous use of amplitude and partial wave analysis called AA/PWA, developed and tested on $\eta$ photoproduction in ref. Svarc et al, PRC 102, 064609 (2020),…
We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in the sense of the time-dependent bivariational principle…