相关论文: Efficient magnetic superstructure optimization wit…

We generalize the interpolative separable density fitting (ISDF) method, used for compressing the four-index electron repulsion integral (ERI) tensor, to incorporate adaptive real space grids for potentially highly localized single-particle…

Time-resolved photoinduced reflectivity is measured in the spin-density-wave (SDW) phase using itinerant antiferromagnets UMGa$_{5}$ (M=Ni, Pt). For UNiGa$_{5}$ [$T_{N}$=85 K, $Q$=($\pi$,$\pi$,$\pi$)], the relaxation time $\tau$ shows a…

High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…

The scattering of electromagnetic waves from obstacles with wave-material interaction in thin layers on the surface is described by generalized impedance boundary conditions, which provide effective approximate models. In particular, this…

We present the FastEMRIWaveforms (FEW) package, a collection of tools to build and analyze extreme mass ratio inspiral (EMRI) waveforms. Here, we expand on the Physical Review Letter that introduced the first fast and accurate…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…

Wavefront shaping can tailor multipath interference to control multiple scattering of waves in complex optical systems. However, full-wave simulations that capture multiple scattering are computationally demanding given the large system…

The de Haas-van Alphen-frequencies as well as the effective masses for a magnetic field parallel to the crystallographic c-axis are calculated within the local spin density approximation (LSDA) for MgB2 and TaB2. In addition, we analyze the…

We present the isospin- and angular-momentum-projected nuclear density functional theory (DFT) and its applications to the isospin-breaking corrections to the superallowed beta-decay rates in the vicinity of the N=Z line. A preliminary…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

Full waveform inversion (FWI) is an iterative identification process that serves to minimize the misfit of model-based simulated and experimentally measured wave field data, with the goal of identifying a field of parameters for a given…

A method to create a highly homogeneous magnetic field by applying topology optimized, additively manufactured shimming elements is investigated. The topology optimization algorithm can calculate a suitable permanent and nonlinear soft…

The implications of the spin exciton mechanism are exposed in the context of a Spin Density Wave (SDW) instability occurring inside the superconducting phase of a layered heavy electron compound. In this model a magnetic field serves as a…

We present an exact analytical solution for the one-dimensional Ising model in the presence of an external magnetic field applied periodically to every $k$-th site. The problem is handled using the symmetrized transfer matrix approach, we…

Seismic waves bring information from the physical properties of the earth to the surface. Full waveform inversion (FWI) is a local optimization technique which tries to invert the recorded wave fields to the physical properties. An…

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…

57Fe Mossbauer spectroscopy measurements are presented in the underdoped Ba(Fe{1-x}Cox)2As2 series for x=0.014 (T_c < 1.4K) and x=0.03 and 0.045 (T_c ~ 2 and 12K respectively). The spectral shapes in the so-called spin-density wave (SDW)…

The efficient use of a multipole expansion of the far field for rapid numerical modeling and optimization of the optical response from ordered and disordered arrays of various structural elements is complicated by the ambiguity in choosing…

We find that electric current $I$ exceeding the threshold value results in torsion deformation of o-TaS$_3$ samples with one contact freely suspended. The rotation angle, $\delta \phi$, of the free end achieves several degrees and exhibits…