Search results for "Pseudopotential"

Nonlocal energy density functionals for low-energy nuclear structure

2014

We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of the nonlocal EDF, for both finite nuclei and infinite nuclear matter, are expressed through the parameters of the pseudopotential. All central, spin-orbit, and tensor terms of the pseudopotential are derived both in the spherical-tensor and Cartesian representation. At next-to-leading order (NLO), we also derive relations between the nonlocal EDF expressed in the spherical-tensor and Cartesian formalism. Finally, a simplified version of the finite-range pse…

Partial wave decomposition of finite-range effective tensor interaction

2016

We perform a detailed analysis of the properties of the finite-range tensor term associated with the Gogny and M3Y effective interactions. In particular, by using a partial-wave decomposition of the equation of state of symmetric nuclear matter, we show how we can extract their tensor parameters directly from microscopic results based on bare nucleon-nucleon interactions. Furthermore, we show that the zero-range limit of both finite-range interactions has the form of the next-to-next-to-next-leading-order (N3LO) Skyrme pseudopotential, which thus constitutes a reliable approximation in the density range relevant for finite nuclei. Finally, we use Brueckner-Hartree-Fock results to fix the te…

Solution of Hartree-Fock-Bogoliubov equations and fitting procedure using the N2LO Skyrme pseudopotential in spherical symmetry

2017

International audience; We present the development of the extended Skyrme N2LO pseudopotential in the case of spherical even-even nuclei calculations. The energy density functional is first presented. Then we derive the mean-field equations and discuss the numerical method used to solve the resulting fourth-order differential equation together with the behavior of the solutions at the origin. Finally, a fitting procedure for such an N2LO interaction is discussed and we provide a first parametrization. Typical ground-state observables are calculated and compared against experimental data.

Extended Skyrme pseudopotential deduced from infinite nuclear matter properties

2015

We discuss the contributions to the equation of state for the NlLO Skyrme pseudopotential (l = 2,3). We show that by adding fourth- and sixth-order gradient terms, it is possible to fairly reproduce the spin/isospin decomposition of an equation of state obtained from ab initio methods. Moreover, by inspecting the partial-wave decomposition of the equation of state, we show for the first time a possible way to add explicit constraints on the sign of the tensor terms of the Skyrme interaction.

Precise experimental investigation of eigenmodes in a planar ion crystal.

2012

The accurate characterization of eigenmodes and eigenfrequencies of two-dimensional ion crystals provides the foundation for the use of such structures for quantum simulation purposes. We present a combined experimental and theoretical study of two-dimensional ion crystals. We demonstrate that standard pseudopotential theory accurately predicts the positions of the ions and the location of structural transitions between different crystal configurations. However, pseudopotential theory is insufficient to determine eigenfrequencies of the two-dimensional ion crystals accurately but shows significant deviations from the experimental data obtained from resolved sideband spectroscopy. Agreement …

NaK Λ doubling and permanent electric dipoles in low-lying1Πstates: Experiment and theory

1998

The paper presents \ensuremath{\Lambda} splittings and q factors in the NaK $D{}^{1}\ensuremath{\Pi}$ state, directly measured from the electric radio-frequency-optical double resonance (RF-ODR) in laser-induced fluorescence (LIF) for a number of vibrational states $v=1--22$ with definite rotational levels J between 7 and 46. Permanent electric dipole moment values (d) have been obtained by measuring in LIF spectra the relative intensities of ``forbidden'' lines caused by dc Stark effect induced $e/f$ mixing in the ${}^{1}\ensuremath{\Pi}$ state, with their subsequent processing, which allowed us to obtain the $q/d$ ratio. A possible influence of the hyperfine structure on the RF-ODR signal…

Ab initio study of the F centers in CaF2: Calculations of the optical absorption, diffusion and binding energies

1998

Abstract The ground electronic state of the F center in CaF 2 crystal, its optical absorption energy, the activation energy of thermal diffusion and M center dissociation to pair of F centers are calculated using the Hartree-Fock embedded molecular cluster method. Different pseudopotentials, basis sets, boundary conditions and two computer codes, EMBED96 and Gaussian94, are employed and their results compared.

The Pseudopotential Method

2005

Dependence of the lattice parameters and the energy gap of zinc-blende-type semiconductors on isotopic masses.

1996

The dependence of the ${\mathit{E}}_{0}$ direct gap of Ge, GaAs, and ZnSe on isotopic masses at low temperatures has been investigated. Contributions of the variation of the lattice parameter to the gap shift of the binary compounds have been evaluated by using a volume-dependent lattice dynamics, while local empirical pseudopotential techniques have been employed to calculate gap shifts due to electron-phonon interaction. The dependence of these terms on the lattice-dynamical model and on the q\ensuremath{\rightarrow}0 extrapolation of the pseudopotential form factors has been investigated. The contributions of the optical and acoustical modes to the isotopic shift are analyzed. The result…

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

2015

A systematic relativistic coupled-cluster study is reported on the harmonic vibrational frequencies of the O(h), C(3v), and C(2v) conformers of XeF6, with scalar-relativistic effects efficiently treated using the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). Atomic natural orbital type basis sets recontracted for the SFX2C-1e scheme have been shown to provide rapid basis-set convergence for the vibrational frequencies. SFX2C-1e as well as complementary pseudopotential based computations consistently predicts that both O(h) and C(3v) structures are local minima on the potential energy surface, while the C(2v) structure is a transition state. Qualitative disagre…