Related papers: Shell-model-like approach based on cranking covari…
The shell-model-like approach is implemented to treat the cranking many-body Hamiltonian based on the covariant density functional theory including pairing correlations with exact particle number conservation. The self-consistency is…
A Shell-model-Like APproach (SLAP) suggested to treat the pairing correlations in relativistic mean field theory is introduced, in which the occupancies thus obtained having been iterated back into the densities. The formalism and numerical…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
A separable form of the Gogny pairing force is implemented in tilted axis cranking covariant density functional theory for the description of rotational bands in open shell nuclei. The developed method is used to investigate the yrast…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
The three-dimensional tilted axis cranking covariant density functional theory (3D-TAC CDFT) is used to study the chiral modes in $^{135}$Nd. By modeling the motion of the nucleus in rotating mean field as the interplay between the…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
Magnetic rotation and antimagnetic rotation are exotic rotational phenomena observed in weakly deformed or near-spherical nuclei, which are respectivelyinterpreted in terms of the shears mecha-nism and two shearslike mechanism. Since their…
Recent progress in the microscopic description of rotational properties within covariant density functional theory (CDFT) is presented. It is shown that it provides an accurate description of rotational bands both in the paired regime at…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
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…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
A major challenge in using spin-flip time-dependent density functional theory (SF-TD-DFT) for spin-flip-down excitations is the presence of spin contamination. While several improved methods have been developed in the past, a simple and…
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,…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The aim of these notes is threefold. First, we discuss geometrical aspects of conformal covariance in stochastic Schramm-Loewner evolutions (SLEs). This leads us to introduce new ``dipolar'' SLEs, besides the known chordal, radial or…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…