Related papers: Configuration Interactions Constrained by Energy D…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
This is the second of two papers devoted to tight-binding electronic spectra on graphs with the topology of the sphere. We investigate the problem of an electron subject to a spin-orbit interaction generated by the radial electric field of…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We investigate the influence of phenomenological three-nucleon interactions on the systematics of ground-state energies and charge radii throughout the whole nuclear mass range from 4-He to 208-Pb. The three-nucleon interactions supplement…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
We numerically calculate the configurational entropy S_conf of a binary mixture of hard spheres, by using a perturbed Hamiltonian method trapping the system inside a given state, which requires less assumptions than the previous methods…
A systematic numerical investigation of a recently developed nuclear structure approach is presented which diagonalizes the Hamiltonian in the space of the symmetry-projected Hartree-Fock-Bogoliubov (HFB) vacuum and symmetry-projected…
In this paper, the parametrization of the nuclear structure function which is directly constrained by the dynamics of QCD in its high-energy limit is considered. This simple parameterization of the nuclear structure function is obtained…
Central collisions induced by high energy radioactive beams can be used as a novel means to obtain crucial information about the high density ({\rm HD}) behaviour of nuclear symmetry energy. This information is critical for understanding…
A recently introduced analytical model for the nuclear density profile[1] is implemented in the Extended Thomas-Fermi (ETF) energy density functional. This allows to (i) shed a new light on the issue of the sign of surface symmetry energy…
Relativistic configuration-interaction calculations have been performed for the energy levels of the low-lying and core-excited states of beryllium-like argon, Ar$^{14+}$. These calculations include the one-loop QED effects as obtained by…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
We present a mathematically rigorous method suitable for solving three-body bound state and scattering problems when the inter-particle interaction is of a hard-core nature. The proposed method is a variant of the Boundary Condition Model…
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these…