Related papers: Configuration interaction in symmetry-conserving c…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
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…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
The nuclear binding energies for 28 nuclei including several isotopic chains with masses ranging from A=64 to A=226 were evaluated using the Skyrme effective nucleon-nucleon interaction and the Extended Thomas-Fermi approximation. The…
The rotational properties of the transfermium nuclei are investigated in the full deformation space by implementing a shell-model-like approach in the cranking covariant density functional theory on a three-dimensional lattice, where the…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Excitations of chiral rotation observed in triaxial nuclei and magnetic and/or antimagnetic rotations seen in near-spherical nuclei have attracted a lot of attention. Unlike conventional rotation in well-deformed or superdeformed nuclei,…
The evolution of shapes and low-energy shape coexistence is analyzed in neutron-deficient Nd and Sm nuclei, using a five-dimensional quadrupole collective Hamiltonian (5DCH). Deformation energy surfaces, calculated with the relativistic…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…
A microscopic formulation of the interacting boson-fermion model for odd-$A$ nuclei is made using the nuclear energy density functional framework. Strength parameters for the bosonic Hamiltonian and boson-fermion interactions are shown to…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
The $SU(3)$ meson exchange approach to interactions within the baryon octet and nuclear density functional theory are used to derive an \emph{ab initio} description of hypernuclear interactions. The density dependence of interactions is…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
Shape and multiple shape coexistence of nuclei are investigated throughout the nuclear chart by calculating the low-lying spectra and the quadrupole shape invariants for even-even nuclei with $10\leq Z\leq 104$ from the proton drip line to…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
A new alternative approach to calculate the ratio of the surface to volume components of the nuclear symmetry energy is proposed in the framework of the coherent density fluctuation model (CDFM). A new expression (scheme II) for the ratio…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…