Related papers: Exact-exchange density functional theory for neutr…
In the context of inhomogeneous one-dimensional finite systems, recent numerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute the exact coupling-constant dependent exchange-correlation kernel…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
A study of the nucleon mean-field potential in nuclear matter (NM) is done within an extended Hartree-Fock (HF) formalism, using the CDM3Y6 density dependent version of the M3Y interaction which is associated with the nuclear…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
In this work we have calculated excitation energies and photoionization cross sections of Be and Ne in the exact-exchange (EXX) approximation of time-dependent density functional theory (TDDFT). The main focus has been on the frequency…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Nuclear structure models built from phenomenological mean fields, the effective nucleon-nucleon interactions (or Lagrangians), and the realistic bare nucleon-nucleon interactions are reviewed. The success of covariant density functional…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterised by two different electro-chemical…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
Tensor force is an important component in the nucleon-nucleon interaction, nevertheless, the role of the tensor force in the spin properties in finite nuclei is much less clear. In this report, we mainly focus on our recent progress on this…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…