Related papers: Regularization of Multi-Reference Energy Density F…
In the present work we take the non relativistic limit of relativistic models and compare the obtained functionals with the usual Skyrme parametrization. Relativistic models with both constant couplings and with density dependent couplings…
We discuss spectral properties of a regularization approach to a Schr\"odinger equation set-up for the diffraction of a quantum particle at almost planar patterns. Physically meaningful initial values and potentials are modeled in terms of…
We evaluate the second--order (beyond--mean--field) contribution to the equation of state of nuclear matter with the effective Skyrme force and use cutoff and dimensional regularizations to treat the ultraviolet divergence produced by the…
One of the most interesting open problems concerning the Skyrme model of nuclear physics is the regularity of its solutions. In this article, we study 2+1 dimensional equivariant Skyrme maps, for which we prove, using the method of…
We develop a new framework of the deformed quasiparticle-random-phase approximation (QRPA) where the Skyrme density functional and the density-dependent pairing functional are consistently treated. Numerical applications are carried out for…
Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in program packages, the novel DFAs need to be (re)implemented.…
I discuss the inadequacy of the "projected density" prescription to be used in density dependent forces/functionals when calculations beyond mean field are pursued. The case of calculations aimed at the symmetry restoration of mean fields…
Dimensional regularization of Euclidean momentum space integrals is a highly successful technique in renormalization of quantum field theories. While it yields a straightforward algorithmic method, with which to evaluate diagrams beyond…
The possibility of adding a D-wave term to the standard Skyrme effective interaction has been widely considered in the past. Such a term has been shown to appear in the next-to-next-to-leading order of the Skyrme pseudo-potential. The aim…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…
In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field…
Nuclear symmetry energy $E_{\rm{sym}}(\rho)$ at density $\rho$ is normally expanded or simply parameterized as a function of $\chi=(\rho-\rho_0)/3\rho_0$ in the form of $E_{\rm{sym}}(\rho)\approx…
We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism…
In this work, the particle number projection at finite temperature is incorporated into self-consistent Skyrme density functional calculations. In particular, the energies of compound nuclei as a function of deformations are calculated…
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…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…