Controlling the Dynamics of Many-Electron Systems from First Principles: A Marriage of Optimal Control and Time-Dependent Density-Functional TheoryQuantum Optimal Control Theory (QOCT) provides the necessary tools to theoretically design driving fields capable of controlling a quantum system towards a given state or along a prescribed path in…Alberto Castro, Jan Werschnik, Eberhard K. U. Gross·Sep 12, 2010SaveLearn
Efimov physics in bosonic atom-trimer scatteringBosonic atom-trimer scattering is studied in the unitary limit using momentum-space equations for four-particle transition operators. The impact of the Efimov effect on the atom-trimer scattering…A. Deltuva·Sep 7, 2010SaveLearn
Analyzing the Efficiency of Mn-(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) Complexes as Effective Hydrogen Storage MaterialsHydrogen trapping ability of various metal - ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity…Arindam Chakraborty, Santanab Giri, Pratim Kumar Chattaraj·Sep 2, 2010SaveLearn
Coupled thermo-mechanics of single-wall carbon nanotubesThe temperature-dependent transverse mechanical properties of single-walled nanotubes are studied using a molecular mechanics approach. The stretching and bond angle force constants describing the…Fabrizio Scarpa, Luca Boldrin, Hua-Xin Peng et al.·Aug 30, 2010SaveLearn
Catching proteins in liquid helium dropletsAn experimental approach is presented that allows for the incorporation of large mass/charge selected ions in liquid helium droplets. It is demonstrated that droplets can be efficiently doped with a…Frauke Bierau, Peter Kupser, Gerard Meijer et al.·Aug 23, 2010SaveLearn
Dynamic second-order hyperpolarizabilities of Si2C and Si3C clusters using coupled cluster singles-and-doubles response approachWe investigate the dynamic second-order hyperpolarizabilities γ(-3ω; ω, ω, ω) (indicated by γTHG) of the Si2C and Si3C clusters using the highly accurate coupled cluster singles-and-doubles (CCSD)…You-Zhao Lan, Yun-Long Feng·Aug 20, 2010SaveLearn
Full Spin and Spatial Symmetry Adapted Technique for Correlated Electronic Hamiltonians: Application to an Icosahedral ClusterOne of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here we…Shaon Sahoo, S. Ramasesha·Aug 15, 2010SaveLearn
Quasi-equilibrium states in thermotropic liquid crystals studied by multiple quantum NMRWe study the nature of the quasiinvariants in nematic 5CB and measure their relaxation times by encoding the multiple quantum coherences of the states following the JB pulse pair on two orthogonal…L. Buljubasich, G. A. Monti, R. H. Acosta et al.·Jul 20, 2010SaveLearn
Melting of Lennard-Jones rare gas clusters doped with a single impurity atomSingle impurity effect on the melting process of magic number Lennard-Jones, rare gas, clusters of up to 309 atoms is studied on the basis of Parallel Tempering Monte Carlo simulations in the…Nicolás Quesada, Gloria E. Moyano·Jul 13, 2010SaveLearn
The ground state of the polar alkali-Strontium molecules: potential energy curve and permanent dipole momentIn this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a…Romain Guérout, Mireille Aymar, Olivier Dulieu·Jul 12, 2010SaveLearn
Corrugated single layer templates for molecules: From h-BN Nanomesh to Graphene based Quantum dot arraysFunctional nano-templates enable self-assembly of otherwise impossible arrangements of molecules. A particular class of such templates is that of sp2 hybridized single layers of hexagonal boron…Haifeng Ma, Mario Thomann, Jeanette Schmidlin et al.·Jun 29, 2010SaveLearn
Single photon double ionization of the helium dimerWe show that a single photon can ionize the two helium atoms of the helium dimer in a distance up to 10 °A. The energy sharing among the electrons, the angular distributions of the ions and electrons…T. Havermeier, T. Jahnke, K. Kreidi et al.·Jun 14, 2010SaveLearn
Interatomic Coulombic Decay following Photoionization of the Helium Dimer: Observation of Vibrational StructureUsing synchrotron radiation we simultaneously ionize and excite one helium atom of a helium dimer (He2) in a shakeup process. The populated states of the dimer ion (i.e. He[*+](n = 2; 3)-He) are…T. Havermeier, T. Jahnke, K. Kreidi et al.·Jun 14, 2010SaveLearn
Ionization and Coulomb explosion of Xenon clusters by intense, few-cycle laser pulsesIntense, ultrashort pulses of 800 nm laser light (12 fs, 4 optical cycles) of peak intensity 5×1014 W cm-2 have been used to irradiate gas-phase Xen clusters…D. Mathur, F. A. Rajgara·Jun 9, 2010SaveLearn
Negative normal restitution coefficient for nanocluster collisionsThe oblique impacts of nanoclusters is studied by means of Molecular Dynamics and theoretically. In simulations we explore two models -- Lennard-Jones clusters and particles with covalently bonded…Kuniyasu Saitoh, Anna Bodrova, Hisao Hayakawa et al.·May 29, 2010SaveLearn
Ionization heating in rare-gas clusters under intense XUV laser pulsesThe interaction of intense extreme ultraviolet (XUV) laser pulses (λ=32\,nm, I=1011-14\,W/cm2) with small rare-gas clusters (Ar147) is studied by quasi-classical molecular dynamics…Mathias Arbeiter, Thomas Fennel·May 21, 2010SaveLearn
Strong-field ionization and fragmentation of large, gas-phase clusters in the few-cycle domainIntense 3-cycle pulses (10 fs) of 800 nm laser light are utilized to measure energy distributions of ions emitted following Coulomb explosion of Arn clusters (n=400-900) upon their irradiation…D. Mathur, F. A. Rajgara, A. R. Holkundkar et al.·May 20, 2010SaveLearn
Dielectronic recombination data for astrophysical applications: Plasma rate-coefficients for Feq+ (q=7-10, 13-22) and Ni25+ ions from storage-ring experimentsThis review summarizes the present status of an ongoing experimental effort to provide reliable rate coefficients for dielectronic recombination of highly charged iron ions for the modeling of…S. Schippers, M. Lestinsky, A. Müller et al.·Feb 19, 2010SaveLearn
Statistical measures applied to metal clusters: evidence of magic numbersIn this work, a shell model for metal clusters up to 220 valence electrons is used to obtain the fractional occupation probabilities of the electronic orbitals. Then, the calculation of a statistical…Jaime Sanudo, Ricardo Lopez-Ruiz·Feb 4, 2010SaveLearn
Fragmentation pathways of nanofractal structures on surfaceWe present a detailed systematical theoretical analysis of the post-growth processes occurring in nanofractals grown on surface. For this study we developed a method which accounts for the internal…Veronika V. Dick, Ilia A. Solov'yov, Andrey V. Solov'yov·Jan 22, 2010SaveLearn
Oscillations in the total photodetachment cross sections of a triatomic anionThe total photodetachment cross section of a linear triatomic anion is derived for arbitrary laser polarization direction. The cross section is shown to be strongly oscillatory when the laser…B. C. Yang, M. L. Du·Jan 6, 2010SaveLearn
On the Nature of Optical Excitations in Hydrogenated Aluminium Cluster Al4H6: A Theoretical StudyIn this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the…Sridhar Sahu, Alok Shukla·Jan 5, 2010SaveLearn
Is it possible to construct excited-state energy functionals by splitting k-space?We show that our procedure of constructing excited-state energy functionals by splitting k-space, employed so far to obtain exchange energies of excited-states, is quite general. We do so by applying…M. Hemanadhan, Manoj K. Harbola·Dec 22, 2009SaveLearn
Theory of Linear Optical Absorption in B12 Clusters: Role of the geometryBoron clusters have been widely studied theoretically for their geometrical properties and electronic structure using a variety of methodologies. An important cluster of boron is the B12 cluster…Sridhar Sahu, Alok Shukla·Dec 22, 2009SaveLearn
Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical StudyIn this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum, and static dipole polarizablity of a newly proposed boron-based planar aromatic…Sridhar Sahu, Alok Shukla·Dec 21, 2009SaveLearn