794 research outputs found
Simulating three dimensional self-assembly of shape modified particles using magnetic dipolar forces
The feasibility of 3D self-assembly of milli-magnetic particles that interact via magnetic dipolar forces is investigated. Typically magnetic particles, such as isotropic spheres, self-organize in stable 2D configurations. By modifying the shape of the particles, 3D self-assembly may be enabled. The design of the particles and the experimental setup are presented. The magnetic configurations of simple particle arrangements are obtained via energy minimization in simulations. The simulations show that a 3D configuration can become energetically favourable over 2D configurations, if the shape of the particle is modified
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NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
We present a benchmark of the density functional linear response calculation
of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method
against all-electron Augmented-Plane-Wavelocal-orbital and uncontracted
Gaussian basis set results for NMR shieldings in molecular and solid state
systems. In general, excellent agreement between the aforementioned methods is
obtained. Scalar relativistic effects are shown to be quite large for nuclei in
molecules in the deshielded limit. The small component makes up a substantial
part of the relativistic corrections.Comment: 3 figures, supplementary material include
Deflection of barium monofluoride molecules using the bichromatic force: A density-matrix simulation
A full density-matrix simulation is performed for optical deflection of a
barium monofluoride (BaF) beam using the bichromatic force,
which employs pairs of counter-propagating laser beams that are offset in
frequency. We show that the force is sufficient to separate BaF molecules from
the other products generated in a helium-buffer-gas-cooled ablation source. For
our simulations, the density-matrix and force equations are numerically
integrated during the entire time that the molecules pass through a laser beam
to ensure that effects of the evolution of the Doppler shift and of the optical
intensity and phase at the position of the molecule are properly included. The
results of this work are compared to those of a deflection scheme (Phys. Rev. A
107, 032811 (2023)) which uses pulses to drive frequency-resolved
transitions. This work is part of an effort by the EDM collaboration to
measure the electric dipole moment of the electron using BaF molecules embedded
in a cryogenic argon solid. Separation of BaF molecules will aid in producing a
sufficiently pure solid.Comment: 8 pages, 5 figure
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
A study of the adsorption of CO on late 4d and transition metal (111)
surfaces (Ru, Rh, Pd, Ag, Os, Ir, and Pt) considering atop and hollow site
adsorption is presented. The applied functionals include the gradient corrected
PBE and BLYP functional, and the corresponding hybrid Hartree-Fock density
functionals HSE and B3LYP. We find that PBE based hybrid functionals
(specifically HSE) yield, with the exception of Pt, the correct site order on
all considered metals, but they also considerably overestimate the adsorption
energies compared to experiment. On the other hand, the semi-local BLYP
functional and the corresponding hybrid functional B3LYP yield very
satisfactory adsorption energies and the correct adsorption site for all
surfaces. We are thus faced with a Procrustean problem: the B3LYP and BLYP
functionals seem to be the overall best choice for describing adsorption on
metal surfaces, but they simultaneously fail to account well for the properties
of the metal, vastly overestimating the equilibrium volume and underestimating
the atomization energies. Setting out from these observations, general
conclusions are drawn on the relative merits and drawbacks of various
semi-local and hybrid functionals. The discussion includes a revised version of
the PBE functional specifically optimized for bulk properties and surface
energies (PBEsol), a revised version of the PBE functional specifically
optimized to predict accurate adsorption energies (rPBE), as well as the
aforementioned BLYP functional. We conclude that no semi-local functional is
capable to describe all aspects properly, and including non-local exchange also
only improves some, but worsens other properties.Comment: 12 pages, 6 figures; to be published in New Journal of Physic
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