Related papers: NMR shieldings from density functional perturbatio…
Structure formation at small cosmological scales provides an important frontier for dark matter (DM) research. Scenarios with small DM particle masses, large momenta or hidden interactions tend to suppress the gravitational clustering at…
We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…
Results of relativistic calculations of nuclear magnetic resonance shielding tensors ($\sigma$) for the thallium monocation (Tl$^+$), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained…
We study the growth of structures in modified gravity models where the Poisson equation and the relationship between the two Newtonian potentials are modified by explicit functions of space and time. This parameterisation applies to the…
NMR is the technique of election to probe the local properties of materials. Herein we present the results of density functional theory (DFT) \textit{ab initio} calculations of the NMR parameters for fluorapatite (FAp), a calcium…
We report APW+${lo}$ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DFT package. Compared to other packages the additional APW and…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and…
We propose a nonlinear orbital magnetoelectric effect, which generates orbital magnetization quadratically in centrosymmetric materials where the linear orbital magnetoelectric effect is strictly forbidden. Using extended semiclassical…
Accurate predictions for the non-linear matter power spectrum are needed to confront theory with observations in current and near future weak lensing and galaxy clustering surveys. We propose a computationally cheap method to create an…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
In the paper commented on [J. Chem. Phys. 130 (2009) 144102], Cheng et al. derived a formula for the magnetic dipole shielding constant $\sigma$ for the Dirac one-electron atom in its ground state. That formula involves an infinite series…
We study false vacuum decay for a gauged complex scalar field in a polynomial potential with nearly degenerate minima. Radiative corrections to the profile of the nucleated bubble as well as the full decay rate are computed in the planar…
Diffusion noise is a major source of spectral line broadening in liquid state nano-scale nuclear magnetic resonance with shallow nitrogen-vacancy centres, whose main consequence is a limited spectral resolution. This limitation arises by…
Measurements of the clustering of galaxies in Fourier space, and at low wavenumbers, offer a window into the early Universe via the possible presence of scale dependent bias generated by Primordial Non Gaussianites. On such large scales a…
Future experiments will produce high-resolution temperature maps of the cosmic microwave background (CMB) and are expected to reveal the signature of gravitational lensing by intervening large-scale structures. We construct all-sky…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
A closed-form formula is derived, which corrects for the modulation format dependence of the Gaussian Noise (GN) model in the presence of inter-channel stimulated Raman scattering (ISRS). The analytical result enables a rapid estimate of…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…