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Register a new userFinite amplitude method in linear response TDDFT calculations
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Authors
Takashi Nakatsukasa
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The finite amplitude method is a feasible and efficient method for the linear response calculation based on the time-dependent density functional theory. It was originally proposed as a method to calculate the strength functions. Recently, new techniques have been developed for computation of normal modes (eigenmodes) of the quasiparticle-random-phase approximation. Recent advances associated with the finite amplitude method are reviewed.
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Nuclear effective interactions are often modelled by simple analytical expressions such as the Skyrme zero-range force. This effective interaction depends on a limited number of parameters that are usually fitted using experimental data obtained from doubly magic nuclei. It was recently shown that many Skyrme functionals lead to the appearance of instabilities, in particular when symmetries are broken, for example unphysical polarization of odd-even or rotating nuclei. In this article, we show how the formalism of the linear response in infinite nuclear matter can be used to predict and avoid the regions of parameters that are responsible for these unphysical instabilities.
Broydens method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the unitary gas problem, the nuclear density functional theory with Skyrme functionals, and the nuclear coupled-cluster theory. The stability of the method, its ease of use, and its rapid convergence rates make Broydens method a tool of choice for large-scale nuclear structure calculations.
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the sharp plasmonic resonance at 3-4 eV (originated mainly from $sp$-electrons), and the less studied broader feature appearing in the 6-7 eV range (interband transitions). An analysis of the effect of structural relaxations, as well as the choice of exchange correlation functional (local density versus generalized gradient approximations) both in the ground state and optical response calculations is also presented. We have further analysed the role of the different atom layers (surface versus inner layers) and the different orbital symmetries on the absorption cross-section for energies up to 8 eV. We have also studied the dependence on the number of atom layers in hollow structures. Shells formed by a single layer of atoms show a pronounced red shift of the main plasmon resonances that, however, rapidly converge to those of the compact structures as the number of layers is increased. The methods used to obtain these results are also carefully discussed. Our methodology is based on the use of localized basis (atomic orbitals, and atom-centered- and dominant- product functions), which bring several computational advantages related to their relatively small size and the sparsity of the resulting matrices. Furthermore, the use of basis sets of atomic orbitals also brings the possibility to extend some of the standard population analysis tools (e.g., Mulliken population analysis) to the realm of optical excitations. Some examples of these analyses are described in the present work.
The finite-temperature linear response theory based on the finite-temperature relativistic Hartree-Bogoliubov (FT-RHB) model is developed in the charge-exchange channel to study the temperature evolution of spin-isospin excitations. Calculations are performed self-consistently with relativistic point-coupling interactions DD-PC1 and DD-PCX. In the charge-exchange channel, the pairing interaction can be split into isovector ($T = 1$) and isoscalar ($T = 0$) parts. For the isovector component, the same separable form of the Gogny D1S pairing interaction is used both for the ground-state calculation as well as for the residual interaction, while the strength of the isoscalar pairing in the residual interaction is determined by comparison with experimental data on Gamow-Teller resonance (GTR) and Isobaric analog resonance (IAR) centroid energy differences in even-even tin isotopes. The temperature effects are introduced by treating Bogoliubov quasiparticles within a grand-canonical ensemble. Thus, unlike the conventional formulation of the quasiparticle random-phase approximation (QRPA) based on the Bardeen-Cooper-Schrieffer (BCS) basis, our model is formulated within the Hartree-Fock-Bogoliubov (HFB) quasiparticle basis. Implementing a relativistic point-coupling interaction and a separable pairing force allows for the reduction of complicated two-body residual interaction matrix elements, which considerably decreases the dimension of the problem in the coordinate space. The main advantage of this method is to avoid the diagonalization of a large QRPA matrix, especially at finite temperature where the size of configuration space is significantly increased. The implementation of the linear response code is used to study the temperature evolution of IAR, GTR, and spin-dipole resonance (SDR) in even-even tin isotopes in the temperature range $T = 0 - 1.5$ MeV.
Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effective field theory interactions. We compare the results against exact diagonalizations and present a detailed analysis of the finite-volume effects, whose understanding is crucial for determining observables from the calculated energies. Using the Luscher formula, we extract the low-energy S-wave scattering parameters from ground- and excited-state energies for different box sizes.
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