Related papers: Relativistic reduced density matrix functional the…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have attempted to accelerate LR-TDDFT using heterogeneous…
The relation between nonanticipative Rate Distortion Function (RDF) and filtering theory is discussed on abstract spaces. The relation is established by imposing a realizability constraint on the reconstruction conditional distribution of…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
We present a comprehensive study of low-lying states in even-even Ne, Mg, Si, S, Ar isotopes with the multireference density functional theory (MR-DFT) based on a relativistic point-coupling energy density functional (EDF). Beyond…
A novel imaging principle based on the interaction of electromagnetic waves with a beam of relativistic electrons is proposed. Wave-particle interaction is assumed to take place in a small spatial domain, so that each electron is only…
Reduced Relativistic Gas (RRG) is a useful approach to describe the warm dark matter (WDM) or the warmness of baryonic matter in the approximation when the interaction between the particles is irrelevant. The use of Maxwell distribution…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
In this paper, we examine the problem of approximating a general linear dimensionality reduction (LDR) operator, represented as a matrix $A \in \mathbb{R}^{m \times n}$ with $m < n$, by a partial circulant matrix with rows related by…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
Asymmetric nuclear matter is investigated in the low density region below the nuclear saturation density. Microscopic calculations based on the Dirac Brueckner Hartree-Fock (DBHF) approach with realistic nucleon-nucleon potentials are used…
When an electromagnetic signal propagates in vacuo, a polarization detector cannot be rigorously perpendicular to the wave vector because of diffraction effects. The vacuum behaves as a noisy channel, even if the detectors are perfect. The…
The information content of continuous quantum variables systems is usually studied using a number of well known approximation methods. The approximations are made to obtain the spectrum, eigenfunctions or the reduced density matrices that…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…