相关论文: Quasiparticle properties in a density functional f…

The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…

An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…

We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…

In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…

The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…

We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…

Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…

The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…

In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…

An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…

A method based on the consistent use of the Green function formalism has been developed to calculate the distribution of the single-particle strength in odd nuclei with pairing. The method takes into account the quasiparticle-phonon…

It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…