Related papers: NMR shieldings from density functional perturbatio…
The main effect of massive neutrinos on the large-scale structure consists in a few percent suppression of matter perturbations on all scales below their free-streaming scale. Such effect is of particular importance as it allows to…
We show that in a certain, angle-averaged squeezed limit, the $N$-point function of matter is related to the response of the matter power spectrum to a long-wavelength density perturbation,…
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…
We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation…
Extracting the three dimensional power spectrum from the 2D distribution of galaxies has become a standard tool of cosmology. This extraction requires some assumptions about the scaling of the power spectrum with redshift; all treatments to…
The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to properties and at the same time include a…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Ultralow-field nuclear magnetic resonance (NMR) provides a new regime for many applications ranging from materials science to fundamental physics. However, the experimentally observed spectra show asymmetric amplitudes, differing greatly…
This work presents the computation of nuclear magnetic shielding and magnetizability tensors for paramagnetic molecules, using a magnetically induced current density framework to account for orbital and spin contributions. We demonstrate…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Planned efforts to probe the largest observable distance scales in future cosmological surveys are motivated by a desire to detect relic correlations left over from inflation, and the possibility of constraining novel gravitational…
We use a Quadratic Maximum Likelihood (QML) method to estimate the angular power spectrum of the cross-correlation between cosmic microwave background and large scale structure maps as well as their individual auto-spectra. We describe our…
Polarization observables in inclusive and exclusive electrodisintegration of the deuteron using a polarized beam and an oriented target are systematically surveyed using the standard nonrelativistic framework of nuclear theory but with…
The relativistic density functional with minimal density dependent nucleon-meson couplings for nuclei and nuclear matter is extended to include tensor couplings of the nucleons to the vector mesons. The dependence of the minimal couplings…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
Non-relativistic effective field theory (NREFT) is one approach used for describing the interaction of WIMPs with ordinary matter. Among other factors, these interactions are expected to be affected by the structure of the atomic nuclei in…
We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky…
Weak lensing (WL) promises to be a particularly sensitive probe of both the growth of large scale structure (LSS) as well as the fundamental relation between matter density perturbations and metric perturbations, thus providing a powerful…