New Approach to Nonlinear Dynamics of Fullerenes and FulleritesNew type of nonlinear (anharmonic) excitations -- bushes of vibrational modes -- in physical systems with point or space symmetry are discussed. All infrared active and Raman active bushes for C60…George M. Chechin, Olga A. Lavrova, Vladimir P. Sakhnenko et al.·Dec 5, 2001SaveLearn
Comparative study of metal cluster fission in Hartree-Fock and LDAFission of doubly charged metal clusters is studied using the open-shell two-center deformed jellium Hartree-Fock model and Local Density Approximation. Results of calculations of the electronic…Andrey Lyalin, Andrey Solov'yov, Walter Greiner·Dec 5, 2001SaveLearn
Can optical spectroscopy directly elucidate the ground state of C20?The optical response of the lowest energy members of the C20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are…Alberto Castro, M. A. L. Marques, Julio A. Alonso et al.·Oct 25, 2001SaveLearn
Electric multipole plasmons in deformed sodium clustersThe random-phase-approximation (RPA) method with separable residual forces (SRPA) is proposed for the description of multipole electric oscillations of valence electrons in deformed alkali metal…W. Kleinig, V. O. Nesterenko, P. G. Reinhard·Oct 19, 2001SaveLearn
Robust wave function optimization procedures in quantum Monte Carlo methodsThe energy variance optimization algorithm over a fixed ensemble of configurations in variational Monte Carlo is formally identical to a problem of fitting data: we reexamine it from a statistical…Dario Bressanini, Gabriele Morosi, Massimo Mella·Oct 1, 2001SaveLearn
Semiclassical analysis of the lowest-order multipole deformations of simple metal clustersWe use a perturbative semiclassical trace formula to calculate the three lowest-order multipole (quadrupole 2, octupole 3, and hexadecapole 4) deformations of simple metal…V. V. Pashkevich, P. Meier, M. Brack et al.·Sep 18, 2001SaveLearn
Statics and dynamics of phase segregation in multicomponent fermion gasWe investigate the statics and dynamics of spatial phase segregation process of a mixture of fermion atoms in a harmonic trap using the density functional theory. The kinetic energy of the fermion…K. Esfarjani, S. T. Chui, V. Kumar et al.·Sep 12, 2001SaveLearn
Collectivity in the optical response of small metal clustersThe question whether the linear absorption spectra of metal clusters can be interpreted as density oscillations (collective ``plasmons'') or can only be understood as transitions between…S. Kümmel, K. Andrae, P. -G. Reinhard·Aug 30, 2001SaveLearn
Variational description of the Helium trimer using correlated hyperspherycal harmonic basis functionsA variational wave function constructed with correlated Hyperspherical Harmonic functions is used to describe the Helium trimer. This system is known to have a deep bound state. In addition,…Paolo Barletta, Alejandro Kievsky·Jul 20, 2001SaveLearn
Pyroelectric Response in LiNbO3 and LiTaO3 to Temperature ChangesMeasurements of the polarization charge accumulated at the -z and the +z bases of the pyroelectric crystals of LiNbO3 and LiTaO3 during changes in temperature are described. An electrometer in the…James D. Brownridge, Sol Raboy·Jul 19, 2001SaveLearn
Multipole response of doped 3He dropsThe multipole response of 3HeN drops doped with very attractive impurities, such as a Xe atom or an SF6 molecule, has been investigated in the framework of the Finite Range Density…F. Garcias, Ll. Serra, M. Casas et al.·Jun 27, 2001SaveLearn
C60 in intense femtosecond laser pulses: nonlinear dipole response and ionizationWe study the interaction of strong femtosecond laser pulses with the C60 molecule employing time-dependent density functional theory with the ionic background treated in a jellium approximation.…D. Bauer, F. Ceccherini, A. Macchi et al.·Jun 14, 2001SaveLearn
Charge-Induced Fragmentation of Sodium ClustersThe fission of highly charged sodium clusters with fissilities X>1 is studied by ab initio molecular dynamics. Na244+ is found to undergo predominantly sequential Na3+ emission on a…P. Blaise, S. A. Blundell, C. Guet et al.·Jun 11, 2001SaveLearn
Unified description of magic numbers of metal clusters in terms of the 3-dimensional q-deformed harmonic oscillatorMagic numbers predicted by a 3-dimensional q-deformed harmonic oscillator with Uq(3)>SOq(3) symmetry are compared to experimental data for atomic clusters of alkali metals (Li, Na, K, Rb, Cs), noble…D. Bonatsos, N. Karoussos, D. Lenis et al.·May 29, 2001SaveLearn
Photoabsorption Spectra of Nan+ clusters: Thermal Line-Broadening MechanismsPhotoabsorption cross sections of small sodium cluster cations (Nan+, n=3,5,7 and 9) were calculated at various temperatures with the time-dependent local-density-approximation (TDLDA) in…M. Moseler, H. Hakkinen, Uzi Landman·May 23, 2001SaveLearn
Adsorption of CO on a Platinum (111) surface - a study within a four-component relativistic density functional approachWe report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was…D. Geschke, T. Bastug, T. Jacob et al.·Apr 23, 2001SaveLearn
Metastability of the Three-Dimensional Carbon Cluster Prismane C8Stability of recently predicted cage-like carbon cluster C8 (prismane) against its transformations to structures lying at lower energies is studied theoretically. The smallest energy barrier…V. F. Elesin, A. I. Podlivaev, L. A. Openov·Apr 19, 2001SaveLearn
Spurious oscillations from local self-interaction correction in high energy photoionization calculations for metal clustersWe find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly…M. E. Madjet, Himadri S. Chakraborty, Jan-M. Rost·Mar 12, 2001SaveLearn
Quantum fluid-dynamics from density functional theoryA partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum…S. Kümmel, M. Brack·Mar 1, 2001SaveLearn
Equilibrium sizes of jellium metal clusters in the stabilized spin-polarized jellium modelWe have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for…M. Payami·Feb 13, 2001SaveLearn
An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster IonsWe present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)m(Na)2]2+ cluster ions. The obtained stabilities show excellent agreement with…Andres Aguado·Jan 26, 2001SaveLearn
Structure and Magnetism of Neutral and Anionic Palladium ClustersThe properties of neutral and anionic PdN clusters were investigated with spin-density-functional calculations. The ground state structures are three-dimensional for N>3 and they are magnetic with a…M. Moseler, H. Hakkinen, R. N. Barnett et al.·Jan 16, 2001SaveLearn
Quantum Evolution Supergenerator of Superparamagnetic System in Discrete Orientation ModelThe supergenerator of superparamagnetic system quantum evolution is investigated in discrete orientation model (DOM). It is shown that the generator is J-self-adjoint one at the case of potential…V. A. Buslov·Jan 7, 2001SaveLearn
Positronium atom scattering by H2 in a coupled-channel frameworkThe scattering of ortho positronium (Ps) by H2 has been investigated using a three-Ps-state [Ps(1s,2s,2p)H2(X 1Σg+)] coupled-channel model and using Born approximation for higher…P. K. Biswas, Sadhan K. Adhikari·Dec 17, 2000SaveLearn
Time dependent energy absorption of atomic clusters from an intense laser pulseFor the energy absorption of atomic clusters as a function of the laser pulse duration we find a similar behavior as it has been observed for metallic clusters [Köller et al., Phys. Rev. Lett. …Christian Siedschlag, Jan M Rost·Nov 29, 2000SaveLearn