相关论文: Screening in orbital-density-dependent functionals

Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…

The QED contribution to the energies of the circular (n,l=n-1), 2 ≤ n ≤ 19 transitions have been calculated for several kaonic atoms throughout the periodic table, using the current world average kaon mass. Calculations were…

The emergence of the orbital degree of freedom in modern orbitronics offers a promising alternative to heavy metals for the efficient control of magnetization. In this context, identifying interfaces that exhibit orbital-momentum locking…

We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are…

We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…

We describe theoretically the process of multi-beam reflection in a two-dimensional electron system with a lateral potential barrier. Due to spin-orbital interaction, the reflection process leads to the formation of three beams with…

We present an exact many-body framework for electrostatic interactions among $N$ arbitrarily charged spheres in an electrolyte, modeled by the linearized Poisson--Boltzmann equation. Building on a spectral analysis of nonstandard…

A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…

Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…

The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

Of relevance to energy storage, electrochemistry and catalysis, ionic and dipolar liquids display unexpected behaviours-especially in confinement. Beyond adsorption, over-screening and crowding effects, experiments have highlighted novel…

We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…

The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…

We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a…

This work introduces the use of the Koopman operator theory to generate approximate analytical solutions for the zonal harmonics problem of a satellite orbiting a non-spherical celestial body. Particularly, the solution proposed directly…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…

This paper reports a theory of Koopman operators for a class of hybrid dynamical systems with globally asymptotically stable periodic orbits, called hybrid limit-cycling systems. We leverage smooth structures intrinsic to the hybrid…

This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…