Center of mass and relative motion in time dependent density functional theory

It is shown that the exchange-correlation part of the action functional $A_{xc}[\rho (\vec r,t)]$ in time-dependent density functional theory , where $\rho (\vec r,t)$ is the time-dependent density, is invariant under the transformation to an accelerated frame of reference $\rho (\vec r,t) \to \rho ' (\vec r,t) = \rho (\vec r + \vec x (t),t)$, where $\vec x (t)$ is an arbitrary function of time. This invariance implies that the exchange-correlation potential in the Kohn-Sham equation transforms in the following manner: $V_{xc}[\rho '; \vec r, t] = V_{xc}[\rho; \vec r + \vec x (t),t]$. Some of the approximate formulas that have been proposed for $V_{xc}$ satisfy this exact transformation property, others do not. Those which transform in the correct manner automatically satisfy the ``harmonic potential theorem", i.e. the separation of the center of mass motion for a system of interacting particles in the presence of a harmonic external potential. A general method to generate functionals which possess the correct symmetry is proposed

Mn induced modifications of Ga 3d photoemission from (Ga, Mn)As: evidence for long range effects

Using synchrotron based photoemission, we have investigated the Mn-induced changes in Ga 3d core level spectra from as-grown ${\rm Ga}_{1-x}{\rm Mn}_{x}{\rm As}$. Although Mn is located in Ga substitutional sites, and does therefore not have any Ga nearest neighbours, the impact of Mn on the Ga core level spectra is pronounced even at Mn concentrations in the range of 0.5%. The analysis shows that each Mn atom affects a volume corresponding to a sphere with around 1.4 nm diameter.Comment: Submitted to Physical Review B, Brief Repor

Time-dependent density functional theory beyond the adiabatic local density approximation

In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of viscoelastic stresses in the electron fluid. Complex and frequency-dependent viscosity/elasticity coefficients are microscopically derived and expressed in terms of properties of the homogeneous electron gas. As a first consequence of this formalism, we provide an explicit formula for the linewidths of collective excitations in electronic systems.Comment: RevTeX, 4 page

Dynamic exchange-correlation potentials for the electron gas in dimensionality D=3 and D=2

Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear current-density response of the homogeneous fluid at long wavelength. Both components are evaluated for the electron gas in dimensionality D=3 and D=2 by an approximate decoupling in the equation of motion for the current density, which accounts for processes of excitation of two electron-hole pairs. Each pair is treated in the random phase approximation, but the role of exchange and correlation is also examined; in addition, final-state exchange processes are included phenomenologically so as to satisfy the exactly known high-frequency behaviours of the kernel. The transverse and longitudinal spectra involve the same decay channels and are similar in shape. A two-plasmon threshold in the spectrum for two-pair excitations in D=3 leads to a sharp minimum in the real part of the exchange and correlation kernel at twice the plasma frequency. In D=2 the same mechanism leads to a broad spectral peak and to a broad minimum in the real part of the kernel, as a consequence of the dispersion law of the plasmon vanishing at long wavelength. The numerical results have been fitted to simple analytic functions.Comment: 13 pages, 11 figures included. Accepted for publication in Phys. Rev.

Oscillator strengths with pseudopotentials

The time-dependent local-density approximation (TDLDA) is shown to remain accurate in describing the atomic response of IB elements under the additional approximation of using pseudopotentials to treat the effects of core electrons. This extends the work of Zangwill and Soven who showed the utility of the all-electron TDLDA in the atomic response problem.Comment: 13 pages including 3 Postscript figure

Enhancement of the Deuteron-Fusion Reactions in Metals and its Experimental Implications

Recent measurements of the reaction d(d,p)t in metallic environments at very low energies performed by different experimental groups point to an enhanced electron screening effect. However, the resulting screening energies differ strongly for divers host metals and different experiments. Here, we present new experimental results and investigations of interfering processes in the irradiated targets. These measurements inside metals set special challenges and pitfalls which make them and the data analysis particularly error-prone. There are multi-parameter collateral effects which are crucial for the correct interpretation of the observed experimental yields. They mainly originate from target surface contaminations due to residual gases in the vacuum as well as from inhomogeneities and instabilities in the deuteron density distribution in the targets. In order to address these problems an improved differential analysis method beyond the standard procedures has been implemented. Profound scrutiny of the other experiments demonstrates that the observed unusual changes in the reaction yields are mainly due to deuteron density dynamics simulating the alleged screening energy values. The experimental results are compared with different theoretical models of the electron screening in metals. The Debye-H\"{u}ckel model that has been previously proposed to explain the influence of the electron screening on both nuclear reactions and radioactive decays could be clearly excluded.Comment: 22 pages, 12 figures, REVTeX4, 2-column format. Submitted to Phys. Rev. C; accepte

Exact exchange-correlation potential for a time-dependent two electron system

We obtain an exact solution of the time-dependent Schroedinger equation for a two-electron system confined to a plane by an isotropic parabolic potential whose curvature is periodically modulated in time. From this solution we compute the exact time-dependent exchange correlation potential v_xc which enters the Kohn-Sham equation of time-dependent density functional theory. Our exact result provides a benchmark against which various approximate forms for v_xc can be compared. Finally v_xc is separated in an adiabatic and a pure dynamical part and it is shown that, for the particular system studied, the dynamical part is negligible.Comment: 23 pages, 6 figure

Solitonic-exchange mechanism of surface~diffusion

We study surface diffusion in the framework of a generalized Frenkel-Kontorova model with a nonconvex transverse degree of freedom. The model describes a lattice of atoms with a given concentration interacting by Morse-type forces, the lattice being subjected to a two-dimensional substrate potential which is periodic in one direction and nonconvex (Morse) in the transverse direction. The results are used to describe the complicated exchange-mediated diffusion mechanism recently observed in MD simulations [J.E. Black and Zeng-Ju Tian, Phys. Rev. Lett. {\bf 71}, 2445-2448(1993)].Comment: 22 Revtex pages, 9 figures to appear in Phys. Rev.

Many-body diagrammatic expansion in a Kohn-Sham basis: implications for Time-Dependent Density Functional Theory of excited states

We formulate diagrammatic rules for many-body perturbation theory which uses Kohn-Sham (KS) Green's functions as basic propagators. The diagram technique allows to study the properties of the dynamic nonlocal exchange-correlation (xc) kernel $f_{xc}$. We show that the spatial non-locality of $f_{xc}$ is strongly frequency-dependent. In particular, in extended systems the non-locality range diverges at the excitation energies. This divergency is related to the discontinuity of the xc potential.Comment: 4 RevTeX pages including 3 eps figures, submitted to Phys. Rev. Lett; revised version with new reference