相关论文: Electronic structure without exchange?
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
For an electron, a spin-1/2 particle, the spin charge $\mathbf{s}$, a real pseudovector with constant length, could determine the spin polarization properties in quantum mechanics. Since spin density $\rho_{\mathbf{s}}$ could be expressed…
It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing strongly correlated density distributions in one dimension. In this manuscript, we extend the…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
The problem of electron resonant and non-resonant scatterings on two magnetized barriers is studied in the one-dimension. The transfer-matrix is built up to exactly calculate the coefficient of the electron transmittance through the system…
In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…
Correlation effects of an electron gas in an external potential are derived using an Effective Action functional method. Corrections beyond the random phase approximation (RPA) are naturally incorporated by this method. The Effective Action…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
The impacts of both exchange interaction and electron correlation, as well as their combined impact, on electron elastic scattering off a semifilled shell Mn(...$3d^{5}$$4s^{2}$, $^{6}S$) atom are theoretically studied in the electron…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
Bound electron pairs formed due to the peculiarities of the band dispersion of electrons in crystals attract much interest because they can carry charge and spin even in the absence of band conductivity. However, such an important parameter…
Electron densities at the edge site in one-dimensional Hubbard model and t-J model are studied by using the Bethe ansatz solutions and exact diagonalization method. It is found that the boundary is electron-attractive, or equivalently…
For a non-superconducting system, the electronic tunneling current through an insulating barrier is calculated, including interaction effects. The exact Hamiltonian of the full system is projected onto the subspaces of the "left" and…
The nonlocal electrodynamics of uniformly rotating systems is presented and its predictions are discussed. In this case, due to paucity of experimental data, the nonlocal theory cannot be directly confronted with observation at present. The…
It is well understood that various alternatives are available within EM theory for the definitions of energy density, momentum transfer, EM stress-energy tensor, and so forth. Although the various options are all compatible with the basic…