Exact density-functional potentials for time-dependent quasiparticles

We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wave packet of nonzero crystal momentum added to a ground-state model semiconductor. The potential is observed to have a highly nonlocal functional dependence on the charge density, in both space and time, giving rise to features entirely lacking in local or adiabatic approximations. The dependence of the nonequilibrium part of the Kohn-Sham electric field on the local current and charge density is identified as a key element of the correct Kohn-Sham functional.     

Excitations in time-dependent density-functional theory

An approximate solution to the time-dependent density-functional theory response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition frequencies and oscillator strengths are usually good approximations to the true values, and why sometimes they are not. The approximation yields simple expressions for G?rling-Levy perturbation theory results, and a method for estimating expectation values of the unknown exchange-correlation kernel.     

Exact-exchange spin-current density-functional theory

A spin-current density-functional theory (SCDFT) is introduced, which takes into account the currents of the spin density and thus currents of the magnetization in addition to the electron density, the noncollinear spin density, and the density current, which are considered in standard current-spin-density-functional theory. An exact-exchange Kohn-Sham formalism based on SCDFT is presented, which represents a general framework for the treatment of magnetic and spin properties. As an illustration, an oxygen atom in a magnetic field is treated with the new approach.     

Exact ground state density-functional theory for impurity models coupled to external reservoirs and transport calculations

A method is presented employing the density matrix renormalization group to construct exact ground state (GS) exchange correlation functionals for models of correlated electrons coupled to leads. We apply it to show that conductance calculations with Kohn-Sham GS density-functional theory can yield quantitative results in the Coulomb blockade regime. Our study is relevant for "molecular electronics" since it strongly suggests that the well documented discrepancies between theoretical and experimental transport coefficients originate (mainly) from approximations in GS functionals.     

Derivative discontinuities in time-dependent density-functional theory

Based on the Runge-Gross theorem for ensembles we investigate the influence of particle-number-changes on the exchange-correlation potential in time-dependent density-functional theory. We show that the potential changes discontinuously when the particle number crosses an integer value. Real-time simulations of an atomic ionization process demonstrate that this discontinuity appears naturally in the theory of the time-dependent optimized effective potential. The importance of such a discontinuity for physical processes, even such ones in which the particle number is a constant, is discussed.     

Bayesian error estimation in density-functional theory

We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors relative to experiment on calculated quantities such as binding energies, bond lengths, and vibrational frequencies. It is demonstrated that the error bars on energy differences may vary by orders of magnitude for different systems in good agreement with existing experience.     

Particle-vibrational coupling in covariant density-functional theory

A consistent combination of covariant density-functional theory and Landau-Migdal theory of finite fermi systems is presented. Both methods are in principle exact, but Landau-Migdal theory cannot describe ground-state properties and density-functional theory does not take into account the energy dependence of the self-energy and therefore fails to yield proper single-particle spectra as well as the coupling to complex configurations in the width of giant resonances. Starting from an energy functional, phonon energies and their vertices are calculated without any further parameters. They form the basis of particle-vibrational coupling leading to an energy dependence of the self-energy and an induced energy-dependent interaction in the response equation. A proper subtraction of the static phonon-coupling contribution from the induced interaction avoids double counting of this contribution. Applications in doubly magic nuclei and in a chain of superfluid nuclei show excellent agreement with experimental data. The text was submitted by the authors in English.     

Hedgehog loops and finite-temperature transition in Yang-Mills theory

Physics of Atomic Nuclei - The dynamics of non-Abelian gauge theory can be described not only in terms of local gauge fields but also in terms of nonlocal gauge-invariant variables known as Wilson...     

Adiabatic approximation in nonperturbative time-dependent density-functional theory

We construct the exact exchange-correlation potential of time-dependent density-functional theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field double ionization of the Helium atom these two potentials are virtually identical. Thus, memory effects play a negligible role in this paradigm process of nonlinear, nonperturbative electron dynamics. We identify the regime of high-frequency excitations where the adiabatic approximation breaks down and explicitly calculate the nonadiabatic contribution to the exchange-correlation potential.     

A theory of finite-temperature Bose-Einstein condensates in neutron stars

We investigate the possible occurrence of a Bose-Einstein condensed phase of matter within neutron stars due to the formation of Cooper pairs among the superfluid neutrons. To this end we study the condensation of bosonic particles under the influence of both a short-range contact and a long-range gravitational interaction in the framework of a Hartree-Fock theory. We consider a finite-temperature scenario, generalizing existing approaches, and derive macroscopic and astrophysically relevant quantities like a mass limit for neutron stars.     

层状铜氧化物超导体的有限温Landau理论

采用有限温的Landau理论来描述层状铜氧化物超导体中的竞争序和层间Josephson隧道效应 .通过讨论单层和双层铜氧面结构的超导体中序参量的相图，并与实验相比较来确定理论中 唯象参数的合理范围，同时也解释了在最佳掺杂区附近赝能隙的转变温度远高于与之对应的 能量尺度这个颇具疑惑的实验事实.再将理论应用到多层的超导体系，计算了超导转变温度 T_c随体系层数N的变化，在合理的参数空间里，最佳掺杂区附近的计算结果与现 有的实验相一致，而在极度欠掺杂区和极度过掺杂区的单调性上升可作为理论预言 关键词： 竞争序 层间Josephson隧道效应 电荷不平衡 赝能隙