Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters

By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the determination of ground state and low energy isomeric structures of small metallic clusters. Its application to neutral sodium clusters with 8 and 20 atoms shows that the SIC provides sizeable effects in Na_8, leading to a different ordering of the low lying isomeric states compared with ab-initio LDA predictions, whereas for Na_20, the SIC effects are less pronounced, such that a quantitative agreement is achieved between the present method and ab-initio LDA calculations.Comment: RevTeX, 4 pages, 1 figure available from [email protected]

Identification and characterization of BATF3 as a context-specific coactivator of the glucocorticoid receptor

The ability of the glucocorticoid receptor (GR) to regulate the transcriptional output of genes relies on its interactions with transcriptional coregulators. However, which coregulators are required for GR-dependent activation is context-dependent and can be influenced by the sequence of the DNA bound by GR and by the nature of the GR isoform responsible for the regulation of a gene. Here, we screened for GR-interacting proteins for which the interaction signal differed between two GR isoforms GRalpha and GRgamma. These isoforms diverge by a single amino acid insertion in a domain, the lever arm, which adopts DNA sequence-specific conformations. We identify Basic Leucine Zipper ATF-Like Transcription Factor 3 (BATF3), an AP-1 family transcription factor, as a GR coregulator whose interaction with GR is modulated by the lever arm. Further, a combination of experiments uncovered that BATF3 acts as a gene-specific coactivator of GR whose coactivator potency is influenced by the sequence of the GR binding site. Together, our findings suggest that GR isoform and the sequence of GR binding site influence the interaction of GR with BATF3, which might direct the assembly of gene-specific regulatory complexes to fine-tune the expression of individual GR target genes

Charge- And Angle-correlated Inelasticities In Collisions Of Bare Fast Carbon Ions With Neon

We have studied the detailed energy balance in collisions of 10-MeV C6+ ions with Ne. In these collisions, the Ne is multiply ionized and the C ion may emerge as either C6+ or C5+. Projectile energy loss and scattering angle for a given carbon-ion charge state were determined in a high-resolution magnetic spectrograph and were measured in coincidence with the formation of a given Ne recoil-ion charge state. The amount of energy transferred to the continuum electrons exceeds, by far, the sum of the values of the ionization potentials. © 1988 The American Physical Society

Time-dependent screening of a positive charge distribution in metals: Excitons on an ultra-short time scale

Experiments determining the lifetime of excited electrons in crystalline copper reveal states which cannot be interpreted as Bloch states [S. Ogawa {\it et al.}, Phys. Rev. B {\bf 55}, 10869 (1997)]. In this article we propose a model which explains these states as transient excitonic states in metals. The physical background of transient excitons is the finite time a system needs to react to an external perturbation, in other words, the time which is needed to build up a polarization cloud. This process can be probed with modern ultra-short laser pulses. We calculate the time-dependent density-response function within the jellium model and for real Cu. From this knowledge it is possible within linear response theory to calculate the time needed to screen a positive charge distribution and -- on top of this -- to determine excitonic binding energies. Our results lead to the interpretation of the experimentally detected states as transient excitonic states.Comment: 24 pages, 9 figures, to appear in Phys. Rev. B, Nov. 15, 2000, issue 2

Velocity Dependence Of One- And Two-electron Processes In Intermediate-velocity Ar16++He Collisions

We report investigations of one- and two-electron processes in the collisions of 0.9-keV/u to 60-keV/u (vp=0.19-1.55 a.u.) Ar16+ ions with He targets. The cross sections for these processes were measured by observing the final charges of the Ar ions and the recoiling target ions in coincidence. The average Q values for the capture channels were determined by measuring the longitudinal momenta of the recoiling target ions. Single capture (SC) is the dominant process and is relatively independent of the projectile energy. The two-electron transfer-ionization (TI) process is the next largest and slowly increases with projectile energy. The Q values for both SC and TI decrease with increasing projectile energy. Our data thereby suggest that electrons are captured into less tightly bound states as the collision velocity is increased. Both double capture and single ionization are much smaller and fairly independent of the projectile energy. The energy independence of SI is somewhat surprising as our energy range spans the region of the target electron velocity where ionization would be expected to increase. Our analysis suggests that the ionization process is being suppressed by SC and TI processes. © 1993 The American Physical Society

Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory

On the basis of a new ab initio, all-electron response scheme, formulated within time-dependent density-functional theory, we solve the puzzle posed by the anomalous dispersion of the plasmon linewidth in K. The key damping mechanism is shown to be decay into particle-hole pairs involving empty states of d-symmetry. While the effect of many-particle correlations is small, the correlations built into the "final-state" -d-bands play an important, and novel, role ---which is related to the phase-space complexity associated with these flat bands. Our case study of plasmon lifetime in K illustrates the importance of ab initio paradigms for the study of excitations in correlated-electron systems.Comment: 12 pages, 4 figures, for html browsing see http://web.utk.edu/~weik

Ionic structure and photoabsorption in medium sized sodium clusters

We present ground-state configurations and photoabsorption spectra of Na-7+, Na-27+ and Na-41+. Both the ionic structure and the photoabsorption spectra of medium-size sodium clusters beyond Na-20 have been calculated self-consistently with a nonspherical treatment of the valence electrons in density functional theory. We use a local pseudopotential that has been adjusted to experimental bulk properties and the atomic 3s level of sodium. Our studies have shown that both the ionic structure of the ground state and the positions of the plasmon resonances depend sensitively on the pseudopotential used in the calculation, which stresses the importance of its consistent use in both steps.Comment: 4 pages, 3 figures. Accepted for publication in PRB, tentatively July 15th, 1998 some typos corrected, brought to nicer forma

Many-body GW calculations of ground-state properties: Quasi-2D electron systems and van der Waals forces

We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogeneous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives notably better results than the well-known random-phase approximation, at a similar computational cost. These results establish GW as a superior alternative to standard DFT schemes without the expensive numerical effort required by quantum Monte Carlo simulations

Dynamics of Excited Electrons in Copper: Role of Auger Electrons

Within a theoretical model based on the Boltzmann equation, we analyze in detail the structure of the unusual peak recently observed in the relaxation time in Cu. In particular, we discuss the role of Auger electrons in the electron dynamics and its dependence on the d-hole lifetime, the optical transition matrix elements and the laser pulse duration. We find that the Auger contribution to the distribution is very sensitive to both the d-hole lifetime tau_h and the laser pulse duration tau_l and can be expressed as a monotonic function of tau_l/tau_h. We have found that for a given tau_h, the Auger contribution is significantly smaller for a short pulse duration than for a longer one. We show that the relaxation time at the peak depends linearly on the d-hole lifetime, but interestingly not on the amount of Auger electrons generated. We provide a simple expression for the relaxation time of excited electrons which shows that its shape can be understood by a phase space argument and its amplitude is governed by the d-hole lifetime. We also find that the height of the peak depends on both the ratio of the optical transition matrix elements R=|M_{d \to sp}|^2/|M_{sp \to sp}|^2 and the laser pulse duration. Assuming a reasonable value for the ratio, namely R = 2, and a d-hole lifetime of tau_h=35 fs, we obtain for the calculated height of the peak Delta tau_{th}=14 fs, in fair agreement with Delta tau_{exp} \approx 17 fs measured for polycrystalline Cu.Comment: 6 pages, 6 figure