Computation of conical intersections by using perturbation techniques

Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between different potential energy hypersurfaces of electronic states in several molecular systems. The performance of the procedures is tested and discussed, focusing on the problem of the nonorthogonality of the single-state perturbative solutions. In different cases the obtained structures and energy differences are compared with available complete active space self-consistent field and multireference configuration interaction solutions. Calculations on different state crossings in LiF, formaldehyde, the ethene dimer, and the penta-2,4-dieniminium cation illustrate the discussions. Practical procedures to validate the CASPT2 solutions in polyatomic systems are explored, while it is shown that the application of the MS-CASPT2 procedure is not straightforward and requires a careful analysis of the stability of the results with the quality of the reference wave functions, that is, the size of the active [email protected] [email protected] [email protected]

Vortex scaling ranges in two-dimensional turbulence

We survey the role of coherent vortices in two-dimensional turbulence, including formation mechanisms, implications for classical similarity and inertial range theories, and characteristics of the vortex populations. We review early work on the spatial and temporal scaling properties of vortices in freely evolving turbulence and more recent developments, including a spatiotemporal scaling theory for vortices in the forced inverse energy cascade. We emphasize that Kraichnan-Batchelor similarity theories and vortex scaling theories are best viewed as complementary and together provide a more complete description of two-dimensional turbulence. In particular, similarity theory has a continued role in describing the weak filamentary sea between the vortices. Moreover, we locate both classical inertial and vortex scaling ranges within the broader framework of scaling in far-from-equilibrium systems, which generically exhibit multiple fixed point solutions with distinct scaling behaviour. We describe how stationary transport in a range of scales comoving with the dilatation of flow features, as measured by the growth in vortex area, constrains the vortex number density in both freely evolving and forced two-dimensional turbulence. The new theories for coherent vortices reveal previously hidden nontrivial scaling, point to new dynamical understanding, and provide a novel exciting window into two-dimensional turbulence.PostprintPeer reviewe

Experiments towards quantum information with trapped Calcium ions

Ground state cooling and coherent manipulation of ions in an rf-(Paul) trap is the prerequisite for quantum information experiments with trapped ions. With resolved sideband cooling on the optical S1/2 - D5/2 quadrupole transition we have cooled one and two 40Ca+ ions to the ground state of vibration with up to 99.9% probability. With a novel cooling scheme utilizing electromagnetically induced transparency on the S1/2 - P1/2 manifold we have achieved simultaneous ground state cooling of two motional sidebands 1.7 MHz apart. Starting from the motional ground state we have demonstrated coherent quantum state manipulation on the S1/2 - D5/2 quadrupole transition at 729 nm. Up to 30 Rabi oscillations within 1.4 ms have been observed in the motional ground state and in the n=1 Fock state. In the linear quadrupole rf-trap with 700 kHz trap frequency along the symmetry axis (2 MHz in radial direction) the minimum ion spacing is more than 5 micron for up to 4 ions. We are able to cool two ions to the ground state in the trap and individually address the ions with laser pulses through a special optical addressing channel.Comment: Proceedings of the ICAP 2000, Firenz

A large-scale proteogenomics study of apicomplexan pathogens-Toxoplasma gondii and Neospora caninum

Proteomics data can supplement genome annotation efforts, for example being used to confirm gene models or correct gene annotation errors. Here, we present a large‐scale proteogenomics study of two important apicomplexan pathogens: Toxoplasma gondii and Neospora caninum. We queried proteomics data against a panel of official and alternate gene models generated directly from RNASeq data, using several newly generated and some previously published MS datasets for this meta‐analysis. We identified a total of 201 996 and 39 953 peptide‐spectrum matches for T. gondii and N. caninum, respectively, at a 1% peptide FDR threshold. This equated to the identification of 30 494 distinct peptide sequences and 2921 proteins (matches to official gene models) for T. gondii, and 8911 peptides/1273 proteins for N. caninum following stringent protein‐level thresholding. We have also identified 289 and 140 loci for T. gondii and N. caninum, respectively, which mapped to RNA‐Seq‐derived gene models used in our analysis and apparently absent from the official annotation (release 10 from EuPathDB) of these species. We present several examples in our study where the RNA‐Seq evidence can help in correction of the current gene model and can help in discovery of potential new genes

Cannibalism as a life boat mechanism

Under certain conditions a cannibalistic population can survive when food for the adults is too scarce to support a non-cannibalistic population. Cannibalism can have this lifeboat effect if (i) the juveniles feed on a resource inaccessible to the adults; and (ii) the adults are cannibalistic and thus incorporate indirectly the inaccessible resource. Using a simple model we conclude that the mechanism works when, at low population densities, the average yield, in terms of new offspring, due to the energy provided by one cannibalized juvenile is larger than one

Experimental demonstration of ground state laser cooling with electromagnetically induced transparency

Ground state laser cooling of a single trapped ion is achieved using a technique which tailors the absorption profile for the cooling laser by exploiting electromagnetically induced transparency in the Zeeman structure of a dipole transition. This new method is robust, easy to implement and proves particularly useful for cooling several motional degrees of freedom simultaneously, which is of great practical importance for the implementation of quantum logic schemes with trapped ions.Comment: 4 pages, 4 figure

Local magnetic structure due to inhomogeneity of interaction in S=1/2 antiferromagnetic chain

We study the magnetic properties of $S=1/2$ antiferromagnetic Heisenberg chains with inhomogeneity of interaction. Using a quantum Monte Carlo method and an exact diagonalization method, we study bond-impurity effect in the uniform $S=1/2$ chain and also in the bond-alternating chain. Here `bond impurity' means a bond with strength different from those in the bulk or a defect in the alternating order. Local magnetic structures induced by bond impurities are investigated both in the ground state and at finite temperatures, calculating the local magnetization, the local susceptibility and the local field susceptibility. We also investigate the force acting between bond impurities and find the force generally attractive.Comment: 15pages, 34figure

Aero-thermo-mechanical coupling for flame-wall interaction

This paper investigates a flame-wall interaction consisting of a premixed flame impinging on a metallic plate. This is a coupled problem as the heat transfer from the flame increases the temperature of the plate and bends it, which in turn modifies the shape of the flame. This study aims at designing an aero-thermo-mechanical coupling between both codes CEDRE (Computational Fluid Dynamics) and Z-SeT (computational solid mechanics and heat conduction) to simulate this complex system. Numerical results for aero-thermal coupling are compared with experimental data