Search results for "Density Functional Theory"
showing 10 items of 981 documents
Detekcia vektora spinovej polarizácie vo viackanálovej spinovo rozlýšenej fotoemissie za použitia spinového filtra založeného na Ir(001)
2016
Physical review / B 95(10), 104423 (2017). doi:10.1103/PhysRevB.95.104423
New Nuclear Magnetic Moment of Bi209 : Resolving the Bismuth Hyperfine Puzzle
2018
A recent measurement of the hyperfine splitting in the ground state of Li-like ${^{208}\mathrm{Bi}}^{80+}$ has established a ``hyperfine puzzle''---the experimental result exhibits a $7\ensuremath{\sigma}$ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017); J. P. Karr, Nat. Phys. 13, 533 (2017)]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (${\ensuremath{\mu}}_{I}$) of $^{209}\mathrm{Bi}$. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of ${\ensuremath{\mu}}_{I}(^{209…
When does Wenzel's extension of Young's equation for the contact angle of droplets apply? A density functional study.
2020
he contact angle of a liquid droplet on a surface under partial wetting conditions differs for a nanoscopically rough or periodically corrugated surface from its value for a perfectly flat surface. Wenzel's relation attributes this difference simply to the geometric magnification of the surface area (by a factor $r_{\rm w}$), but the validity of this idea is controversial. We elucidate this problem by model calculations for a sinusoidal corrugation of the form $z_{\rm wall}(y) = \Delta\cos(2\pi y/\lambda)$ , for a potential of short range $\sigma_{\rm w}$ acting from the wall on the fluid particles. When the vapor phase is an ideal gas, the change of the wall-vapor surface tension can be co…
Many-Body Quantum Dynamics from the Density
2013
We present a local control scheme to construct the external potential v that, for a given initial state, produces a prescribed time-dependent density in an interacting quantum many-body system. This numerical method is efficient and stable even for large and rapid density variations irrespective of the initial state and the interactions. It can at the same time be used to answer fundamental v-representability questions in density functional theory. In particular, in the absence of interactions, it allows us to construct the exact time-dependent Kohn-Sham potential for arbitrary initial states. We illustrate the method in a correlated one-dimensional two-electron system with different intera…
Rationalisation of the Optical Signatures of nor-Dihydroxanthene-Hemicyanine Fused Near-Infrared Fluorophores By First Principle Tools
2018
Using a computational approach combining the Time-Dependent Density Functional Theory (TD-DFT) and the second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of nor-dihydroxanthene (DHX)-hemicyanine fused dyes. First we compare the theoretical and experimental 0-0 energies for a set of 14 known synthetic compounds and show that a remarkable agreement between theory and experiment is obtained when a suitable environmental model is selected. In addition, we obtain vibrationally-resolved spectra for several compounds and theory also accurately reproduces the experimental band shapes. We show that the electronic transitions in nor-DHX-based fluoro…
Tailored pump-probe transient spectroscopy with time-dependent density-functional theory: controlling absorption spectra
2016
Recent advances in laser technology allow us to follow electronic motion at its natural time-scale with ultra-fast time resolution, leading the way towards attosecond physics experiments of extreme precision. In this work, we assess the use of tailored pumps in order to enhance (or reduce) some given features of the probe absorption (for example, absorption in the visible range of otherwise transparent samples). This type of manipulation of the system response could be helpful for its full characterization, since it would allow us to visualize transitions that are dark when using unshaped pulses. In order to investigate these possibilities, we perform first a theoretical analysis of the non…
Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO
2008
We present ab-initio calculations of excited-state properties within single-particle and two-particle approaches in comparison with corresponding experimental results. For the theoretical treatment of the electronic structure, we compute eigenvalues and eigenfunctions by using a spatially nonlocal exchange-correlation potential. From this starting point, quasiparticle energies within the fully frequency-dependent G(0)W(0) approximation are obtained. By solving the Bethe-Salpeter equation, we evaluate optical properties, including the electron-hole attraction and the local-field effects. The results are compared with experimental spectra from soft X-ray emission, as well as from X-ray photoe…
Adsorption of small Au clusters on MgO and MgO/Mo: the role of oxygen vacancies and the Mo-support
2007
We report a systematic density functional theory investigation of adsorption of small Aun (n = 1-6) clusters on ideal and defected MgO(100) single crystal surfaces and Mo(100) supported thin MgO(100) films. As a model defect, we consider a neutral surface oxygen vacancy (Fs). Optimal adsorption geometries and energies, cluster formation energies and cluster charges are discussed and compared in detail over four different substrates. For a given cluster size, the adsorption energy among these substrates increases in the order MgO, Fs/MgO, MgO/Mo and Fs/MgO/Mo. While cluster growth by association of atoms from gas phase is exothermic on all the substrates, cluster growth by diffusion and aggr…
Electron-positron density-functional theory.
1986
A two-component density-functional theory is presented for electron-positron systems. The phase diagram of a two-component Fermi-Coulomb system is discussed, and explicit expressions are derived for exchange-correlation functionals for use in the local-density approximation. The scheme is then applied in a fully self-consistent calculation of electron and positron densities in atomic vacancies in metals, treated in the jellium model. Comparison with conventional calculations, which do not meet true electron-positron self-consistency, reveals considerable changes in the density distributions. However, we demonstrate that there are cancellation effects which render the corresponding changes i…
Models of Metal Clusters and Quantum Dots
2007
The electronic structure of simple metal clusters and quantum dots is studied on the basis of the density functional theory and simple models. It is demonstrated that single-particle models explain well the gross features of deformation and magnetism in small clusters, nuclei and quantum dots and that the local density approximation can give valuable information of the internal structure of the manybody state.