Related papers: NMR shieldings from density functional perturbatio…
The cross section for deep inelastic lepton-nucleon scattering with arbitrary polarized scattering fermions is calculated within the electroweak Standard Model and non-minimal gauge models with additional neutral boson. The…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
An experimental strong increase of the reflection loss (from 25 up to 35 dBs) and an extension of the absorption bandwidth up to 20% is measured in a set of novel functional bilayer systems. We focus our work on studying the samples in an…
Using spin dependent specular and off-specular polarized neutron reflectivity (PNR), we report the observation of a twisted helical magnetic structure with planar 2{\pi} domain wall (DW) and highly correlated magnetic domains in a Gd/Co…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
The hypernetted chain/mean spherical approximation (HNC/MSA) integral equation is obtained and solved numerically for a totally asymmetric primitive model electrolyte around a spherical macroparticle. The ensuing radial distribution…
The magnetic shielding $\sigma$ of $^3$He is studied. The complete relativistic corrections of order $O(\alpha^2)$, leading QED corrections of order $O(\alpha^3 \ln\alpha)$, and finite nuclear mass effects of order $O(m/m_{\rm N})$ are…
A new approach to large-scale nuclear structure calculations, based on the Density Matrix Renormalization Group (DMRG), is described. The method is tested in the context of a problem involving many identical nucleons constrained to move in…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…
Using the relativistic mean-field model with nonlinear couplings between the isoscalar and isovector mesons, we study the properties of isospin-asymmetric nuclear matter. Not only the vector mixing,…
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…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
The nonlinear energy response of cryogenic microcalorimeters is usually corrected through an empirical calibration. X-ray or gamma-ray emission lines of known shape and energy anchor a smooth function that generalizes the calibration data…
A DFT-based method is presented which allows the computation of all-electron NMR shifts of metallic compounds with periodic boundary conditions. NMR shifts in metals measure two competing physical phenomena. Electrons interact with the…
Linear density response functions are calculated for symmetric nuclear matter of normal density by time-evolving two-time Green's functions in real time. The feasability and convenience of this approach to this particular problem has been…
The nonrelativistic reduction of the self-consistent covariant density functional theory is realized for the first time with the similarity renormalization group (SRG) method. The reduced nonrelativistic Hamiltonian and densities are…
We compute diffractive structure functions for both protons and nuclei in the framework of Color Glass Condensate models with impact parameter dependence. These models have previously been shown to provide good agreement with inclusive F_2…