Related papers: Configuration interaction in symmetry-conserving c…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
The structure of low-energy collective states in proton-deficient N=28 isotones is analyzed using structure models based on the relativistic energy density functional DD-PC1. The relativistic Hartree-Bogoliubov model for triaxial nuclei is…
Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the…
This study investigates the structural evolution of even-even tungsten isotopes ($^{154\text{--}264}$W) using covariant density functional theory (CDFT) with four relativistic functionals: DD-ME1, DD-ME2, DD-PC1, and DD-PCX. Key nuclear…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
The Relativistic Configuration-interaction Density functional (ReCD) theory that combines the advantages of large-scale configuration-interaction shell model and relativistic density functional theory is extended to study nuclear chiral…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Background: The study of additional terms in functionals is relevant to better describe nuclear structure phenomenology. Among these terms, the tensor one is known to impact nuclear structure properties, especially in neutron-rich nuclei.…
The spectroscopic properties of the odd-odd isotopes $^{124-132}$Cs have been studied within the interacting boson-fermion-fermion model based on the Gogny-D1M energy density functional framework. Major ingredients to build the interacting…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
A framework is proposed that allows to write down field theories with a new energy scale while explicitly preserving Lorentz invariance and without spoiling the features of standard quantum field theory which allow quick calculations of…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
We present a novel nuclear energy density functional method to calculate spectroscopic properties of atomic nuclei. Intrinsic nuclear quadrupole deformations and rotational frequencies are considered simultaneously as the degrees of freedom…
Motivated by the recent observation of coherent elastic neutrino-nucleus scattering (CE$\nu $NS) at the COHERENT experiment, our goal is to explore its potential in probing important nuclear structure parameters. We show that the recent…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…