Related papers: Configuration interaction in symmetry-conserving c…
We find a covariant expression for the universal part of the holographic entanglement entropy which is valid for CFTs dual to generic higher curvature gravities in up to five bulk dimensions. We use this functional to compute universal…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
We consider serious conceptual problems with the application of standard perturbation theory, in its zero temperature version, to the computation of the dressed Fermi surface for an interacting electronic system. In order to overcome these…
Recently, in [1] we developed a parametric reconstruction method to a homogeneous, isotropic and spatially flat Friedmann-Robertson-Walker (FRW) cosmological model filled of a fluid of dark energy (DE) with constant equation of state (EOS)…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
In this contribution I would like to discuss briefly the recent developments of the nuclear configuration interaction shell model approach. As examples, we apply the model to calculate the structure and decay properties of low-lying states…
A systematic investigation of octupole deformed nuclei is presented for even-even systems with $Z\leq 106$ located between the two-proton and two-neutron drip lines. For this study we use five most up-to-date covariant energy density…
A fermion realization of the compact symplectic sp(4) algebra provides a natural framework for studying isovector pairing correlations in nuclei. While these correlations manifest themselves most clearly in the binding energies of 0^+…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
We present results of a systematic study of the capture process through the barrier penetration model. The nucleus-nucleus interaction potential is calculated using the double-folding model (DFM) with the M3Y Paris NN forces. The nucleon…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A new finite-range representation of the JLM effective nucleon-nucleon interaction is suggested based on the CDM3Y density dependent functional and M3Y-Paris interaction. The density dependence has been carefully adjusted at each energy so…
We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the…