No Arabic abstract
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy Density Functional (EDF), yet its form is unknown. Current efforts to build a nuclear EDF are hindered by the lack of a strategy for systematic improvement. In this context, alternative approaches should be pursued and, so far, an unexplored avenue is that related to the inverse DFT problem. DFT is based on the one-to-one correspondence between Kohn-Sham (KS) potentials and densities. The exact EDF produces the exact density, so that from the knowledge of experimental or {it ab initio} densities one may deduce useful information through reverse engineering. The idea has already been proven to be useful in the case of electronic systems. The general problem should be dealt with in steps, and the objective of the present work is to focus on testing algorithms to extract the Kohn-Sham potential within the simplest ansatz from the knowledge of the experimental neutron and proton densities. We conclude that while robust algorithms exist, the experimental densities present some critical aspects. Finally, we provide some perspectives for future works.
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for excited states owing, in part, to the absence of a derivative discontinuity in the xc energy ($Delta$), which relates a many-electron energy difference to the corresponding KS energy difference. We demonstrate, analytically and numerically, how the relationship between KS and many-electron energies leads to the step structures observed in the exact xc potential, in four scenarios: electron addition, molecular dissociation, excitation of a finite system, and charge transfer. We further show that steps in the potential can be obtained also with common xc approximations, as simple as the LDA, when addressed from the ensemble perspective. The article therefore highlights how capturing the relationship between KS and many-electron energies with advanced xc approximations is crucial for accurately calculating excitations, as well as the ground-state density and energy of systems which consist of distinct subsystems.
The algebraic molecular model is used in $^{12}$C to construct densities and transition densities connecting low-lying states of the rotovibrational spectrum, first and foremost those belonging to the rotational bands based on the ground and the Hoyle states. These densities are then used as basic ingredients to calculate, besides electromagnetic transition probabilities, nuclear potentials and formfactors to describe elastic and inelastic $alpha$+$^{12}$C scattering processes. The calculated densities and transition densities are also compared with those obtained by directly solving the problem of three interacting alphas within a three-body approach where continuum effects, relevant in particular for the Hoyle state, are properly taken into account.
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both single determinant and symmetry eigenstate ghost-corrected exact exchange approximations. Symmetry eigenstate Hartree-exchange recovers distinctive features of the exact XC potential and is used to calculate the correlation potential. Unlike the exact case, excitation energies calculated from these approximations depend on ensemble weight, and it is shown that only the symmetry eigenstate method produces an ensemble derivative discontinuity. Differences in asymptotic and near-ground-state behavior of exact and approximate XC potentials are discussed in the context of producing accurate optical gaps.
Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for yielding accurate densities, yet little is understood regarding their shape, magnitude and location. We use systems of a few electrons, where the exact electron density is known, to demonstrate general properties of steps. We find that steps occur at points in the electron density where there is a change in the `local effective ionization energy of the electrons. We provide practical arguments, based on the electron density, for determining the position, shape and height of steps for ground-state systems, and extend the concepts to time-dependent systems. These arguments are intended to inform the development of approximate functionals, such as the mixed localization potential (MLP), which already demonstrate their capability to produce steps in the Kohn-Sham potential.
The beam energy dependence of $v_4$ (the quadrupole moment of the transverse radial flow) is sensitive to the nuclear equation of state (EoS) in mid-central Au + Au collisions at the energy range of $3 < sqrt{s_{NN}} < 30$ GeV, which is investigated within the hadronic transport model JAM. Different equations of state, namely, a free hadron gas, a first-order phase transition and a crossover are compared. An enhancement of $v_4$ at $sqrt{s_{{NN}}}approx 6$ GeV is predicted for an EoS with a first-order phase transition. This enhanced $v_4$ flow is driven by both the enhancement of $v_2$ as well as the positive contribution to $v_4$ from the squeeze-out of spectator particles which turn into participants due to the admixture of the strong collective flow in the shocked, compressed nuclear matter.