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Lorenz S. Cederbaum

Publications and source records attributed to Lorenz S. Cederbaum.

At least 91 records · Page 5Linked to original sources

Resonant Auger decay of the core-excited C$^\ast$O molecule in intense X-ray laser fields

The dynamics of the resonant Auger (RA) process of the core-excited C$^\ast$O(1s$^{-1}π^\ast,v_r=0$) molecule in an intense X-ray laser field is studied theoretically. The theoretical approach includes the analogue of the conical intersections of the complex potential energy surfaces of the ground and `dressed' resonant states due to intense X-ray pulses, taking into account the decay of the resonance and the direct photoionization of the ground state, both populating the same final ionic states coherently, as well as the direct photoionization of the resonance state itself. The light-induced non-adiabatic effect of the analogue of the conical intersections of the resulting complex potential energy surfaces gives rise to strong coupling between the electronic, vibrational and rotational degrees of freedom of the diatomic CO molecule. The interplay of the direct photoionization of the ground state and of the decay of the resonance increases dramatically with the field intensity. The coherent population of a final ionic state via both the direct photoionization and the resonant Auger decay channels induces strong interference effects with distinct patterns in the RA electron spectra. The individual impact of these physical processes on the total electron yield and on the CO$^+(A^2Π)$ electron spectrum are demonstrated.

physics.atm-clus↗

Optimal time-dependent lattice models for nonequilibrium dynamics

Lattice models are abundant in theoretical and condensed-matter physics. Generally, lattice models contain time-independent hopping and interaction parameters that are derived from the Wannier functions of the noninteracting problem. Here, we present a new concept based on time-dependent Wannier functions and the variational principle that leads to optimal time-dependent lattice models. As an application, we use the Bose-Hubbard model with time-dependent Wannier functions to study a quench scenario involving higher bands. We find a separation of times scales in the dynamics and show that under some circumstances the multi-band nonequilibrium dynamics of a quantum system can be obtained essentially at the cost of a single-band model.

quant-ph↗

Strong interference effects in the resonant Auger decay of atoms induced by intense X-Ray fields

The theory of resonant Auger decay of atoms in a high intensity coherent X-ray pulse is presented. The theory includes the coupling between the ground state and the resonance due to an intense X-ray pulse, taking into account the decay of the resonance and the direct photoionization of the ground state, both populating the final ionic states coherently. The theory also considers the impact of the direct photoionization of the resonance state itself which typically populates highly-excited ionic states. The combined action of the resonant decay and of the direct ionization of the ground state in the field induces a non-hermitian time-dependent coupling between the ground and the 'dressed' resonance stats. The impact of these competing processes on the total electron yield and on the 2s$^2$2p$^{4}(^1\mathrm{D})$3p $^2$P spectator and 2s$^1$2p$^{6}$ $^2$S participator Auger decay spectra of the Ne 1s$\to$3p resonance is investigated. The role of the direct photoionization of the ground state and of the resonance increases dramatically with the field intensity. This results in strong interference effects with distinct patterns in the electron spectra, different for the participator and spectator final states.

physics.atom-ph↗

Death of soliton trains in attractive Bose-Einstein condensates

Experiments on ultra-cold attractive Bose-Einstein Condensates (BECs) have demonstrated that at low dimensions atomic clouds can form localized objects, propagating for long times without significant changes in their shapes and attributed to bright matter-wave solitons, which are coherent objects. We consider the dynamics of bright soliton trains from the perspective of many-boson physics. The fate of matter-wave soliton trains is actually to quickly loose their coherence and become macroscopically fragmented BECs. The death of the coherent matter-wave soliton trains gives birth to fragmented objects, whose quantum properties and experimental signatures differ substantially from what is currently assumed.

cond-mat.quant-gas↗

Radiation Generated by Charge Migration Following Ionization

Electronic many-body effects alone can be the driving force for an ultrafast migration of a positive charge created upon ionization of molecular systems. Here we show that this purely electronic phenomenon generates a characteristic IR radiation. The situation when the initial ionic wave packet is produced by a sudden removal of an electron is also studied. It is shown that in this case a much stronger UV emission is generated. This emission appears as an ultrafast response of the remaining electrons to the perturbation caused by the sudden ionization and as such is a universal phenomenon to be expected in every multielectron system.

physics.chem-ph↗

Fragmented Many-Body states of definite angular momentum and stability of attractive 3D Condensates

A three dimensional attractive Bose-Einstein Condensate (BEC) is expected to collapse, when the number of the particles $N$ in the ground state or the interaction strength $λ_0$ exceeds a critical value. We study systems of different particle numbers and interaction strength and find that even if the overall ground state is collapsed there is a plethora of fragmented excited states that are still in the metastable region. Utilizing the \emph{configuration interaction} expansion we determine the spectrum of the ground (`yrast') and excited many-body states with definite total angular momentum quantum numbers $0\leqslant L\leqslant N$ and $-L\leqslant M_L\leqslant L$, and we find and examine states that survive the collapse. This opens up the possibility of realizing a metastable system with overcritical numbers of bosons in a ground state with angular momentum $L\neq0$. The multi-orbital mean-field theory predictions about the existence of fragmented metastable states with overcritical numbers of bosons are verified and elucidated at the many-body level. The descriptions of the total angular momentum within the mean-field and the many-body approaches are compared.

cond-mat.quant-gas↗

Strong impact of light induced conical intersections on the spectrum of diatomic molecules

We show that dressing of diatomic molecules by running laser waves gives rise to conical intersections (CIs). Due to presence of such CIs, the rovibronic molecular motions are strongly coupled. A pronounced impact of the CI on the spectrum of $Na_2$ molecule is demonstrated via numerical calculation for weak and moderate laser intensity, and an experiment is suggested on this basis. The position of the light induced CI and the strength of its non-adiabatic couplings can be chosen by changing the frequency and intensity of the used running laser wave. This offers new possibilities to control the photo-induced rovibronic molecular dynamics.

physics.atom-ph↗

Mechanism of Tunneling in Interacting Open Ultracold Few-Boson Systems

We investigate the mechanism in the tunneling dynamics of open ultracold few-boson systems by numerically solving the time-dependent few-boson Schrödinger equation exactly. By starting from a weakly repulsive, initially coherent two-boson system we demonstrate that the decay dynamics incorporate fragmentation. The wavefunction of the tunneling state exhibits a pronounced dynamically-stable pattern which we explain by an analytical model. By studying more bosons and stronger interactions we arrive to the conclusion that the decay by tunneling is not a coherent process and exhibits a wealth of phenomena depending on the interaction between the particles.

cond-mat.quant-gas↗

Ultrafast interatomic electronic decay in multiply excited clusters

An ultrafast mechanism belonging to the family of interatomic Coulombic decay (ICD) phenomena is proposed. When two excited species are present, an ultrafast energy transfer can take place bringing one of them to its ground state and ionizing the other one. It is shown that if large homoatomic clusters are exposed to an ultrashort and intense laser pulse whose photon energy is in resonance with an excitation transition of the cluster constituents, the large majority of ions will be produced by this ICD mechanism rather than by two-photon ionization. A related collective-ICD process that is operative in heteroatomic systems is also discussed.

physics.optics↗

Molecular double core-hole electron spectroscopy for chemical analysis

We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant reorganization of valence electrons. The corresponding relaxation energies and the interatomic relaxation energies are evaluated by CASSCF calculations. We propose a method how to experimentally extract these quantities by the measurement of single and double core-hole ionization potentials (IPs and DIPs). The influence of the chemical environment on these DIPs is also discussed for states with two holes at the same atomic site and states with two holes at two different atomic sites. Electron density difference between the ground and double core-hole states clearly shows the relaxations accompanying the double core-hole ionization. The effect is also compared with the sensitivity of single core hole ionization potentials (IPs) arising in single core hole electron spectroscopy. We have demonstrated the method for a representative set of small molecules LiF, BeO, BF, CO, N2, C2H2, C2H4, C2H6, CO2 and N2O. The scalar relativistic effect on IPs and on DIPs are briefly addressed.

physics.chem-ph↗

On the Cholesky Decomposition for electron propagator methods: General aspects and application on C60

To treat the electronic structure of large molecules by electron propagator methods we developed a parallel computer program called P-RICD$Σ$. The program exploits the sparsity of the two-electron integral matrix by using Cholesky decomposition techniques. The advantage of these techniques is that the error introduced is controlled only by one parameter which can be chosen as small as needed. We verify the tolerance of electron propagator methods to the Cholesky decomposition threshold and demonstrate the power of the P-RICD$Σ$ program for a representative example (C60). All decomposition schemes addressed in the literature are investigated. Even with moderate thresholds the maximal error encountered in the calculated electron affinities and ionization potentials amount to a few meV only, and the error becomes negligible for small thresholds.

physics.chem-ph↗

Quantum dynamics of attractive versus repulsive bosonic Josephson junctions: Bose-Hubbard and full-Hamiltonian results

The quantum dynamics of one-dimensional bosonic Josephson junctions with attractive and repulsive interparticle interactions is studied using the Bose-Hubbard model and by numerically-exact computations of the full many-body Hamiltonian. A symmetry present in the Bose-Hubbard Hamiltonian dictates an equivalence between the evolution in time of attractive and repulsive Josephson junctions with attractive and repulsive interactions of equal magnitude. The full many-body Hamiltonian does not possess this symmetry and consequently the dynamics of the attractive and repulsive junctions are different.

cond-mat.quant-gas↗

Environment assisted electron capture

Electron capture by {\it isolated} atoms and ions proceeds by photorecombination. In this process a species captures a free electron by emitting a photon which carries away the excess energy. It is shown here that in the presence of an {\it environment} a competing non-radiative electron capture process can take place due to long range electron correlation. In this interatomic (intermolecular) process the excess energy is transferred to neighboring species. The asymptotic expression for the cross section of this process is derived. We demonstrate by explicit examples that under realizable conditions the cross section of this interatomic process can clearly dominate that of photorecombination.

quant-ph↗

Accurate multi-boson long-time dynamics in triple-well periodic traps

To solve the many-boson Schrödinger equation we utilize the Multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a parallel version of the MCTDHB method thereby realizing the recently proposed [Streltsov {\it et al.} arXiv:0910.2577v1] novel idea how to construct efficiently the result of the action of the Hamiltonian on a bosonic state vector. We study the real-space dynamics of repulsive bosonic systems made of N=12, 51 and 3003 bosons in triple-well periodic potentials. The ground state of this system is three-fold fragmented. By suddenly strongly distorting the trap potential, the system performs complex many-body quantum dynamics. At long times it reveals a tendency to an oscillatory behavior around a threefold fragmented state. These oscillations are strongly suppressed and damped by quantum depletions. In spite of the richness of the observed dynamics, the three time-adaptive orbitals of MCTDHB(M=3) are capable to describe the many-boson quantum dynamics of the system for short and intermediate times. For longer times, however, more self-consistent time-adaptive orbitals are needed to correctly describe the non-equilibrium many-body physics. The convergence of the MCTDHB($M$) method with the number $M$ of self-consistent time-dependent orbitals used is demonstrated.

cond-mat.quant-gas↗

A novel general mapping for bosonic and fermionic operators in Fock space

In this paper we provide a novel and general way to construct the result of the action of any bosonic or fermionic operator represented in second quantized form on a state vector, without resorting to the matrix representation of operators and even to its elements. The new approach is based on our proposal to compactly enumerate the configurations (i.e., determinants for fermions, permanents for bosons) which are the elements of the state vector. This extremely simplifies the calculation of the action of an operator on a state vector. The computations of statical properties and of the evolution dynamics of a system become much more efficient and applications to systems made of more particles become feasible. Explicit formulations are given for spin-polarized fermionic systems and spinless bosonic systems, as well as to general (two-component) fermionic systems, two-component bosonic systems, and mixtures thereof.

quant-ph↗

Exact quantum dynamics of a bosonic Josephson junction

The quantum dynamics of a one-dimensional bosonic Josephson junction is studied by solving the time-dependent many-boson Schrödinger equation numerically exactly. Already for weak interparticle interactions and on short time scales, the commonly-employed mean-field and many-body methods are found to deviate substantially from the exact dynamics. The system exhibits rich many-body dynamics like enhanced tunneling and a novel equilibration phenomenon of the junction depending on the interaction, attributed to a quick loss of coherence.

cond-mat.quant-gas↗

Intriguing electron correlation effects in the photoionization of metallic quantum--dot nanorings

We report detailed results on ionization in metallic quantum--dot (QD) nanorings described by the extended Hubbard model at half filling obtained by exact numerical diagonalization. In spite of very strong electron correlations, the ionization spectra are astonishingly scarce. We attribute this scarcity to a hidden quasi--symmetry, generalizing thereby similar results on optical absorption recently reported [I. Baldea and L. S. Cederbaum, \prb {\bf 75}, 125323 (2007); {\bf 77}, 165339 (2008)]. Numerical results indicate that this hidden quasi--symmetry of the extended Hubbard model does not evolve into a true (hidden) symmetry but remains a quasi--symmetry in the case of the restricted Hubbard model as well. Based on the observation on the number of significant ionization signals per each spatial symmetry, we claim the existence of a one--to--one map between the relevant ionization signals of the correlated half-filled nanorings and the one-hole and two-hole--one-particle processes possible in the noninteracting case. Similar to the case of optical absorption, numerous avoided crossings (anticrossings) are present in the ionization spectra, which often involve more than two states. The present results demonstrate that ionization could be a useful tool to study electron correlations in metallic QD--nanoarrays, providing information that is complementary to optical absorption.

cond-mat.str-el↗

Formation of dynamical Schrödinger cats in low-dimensional ultracold attractive Bose gases

Dynamical Schrödinger cats can be formed when a one-dimensional attractive Bose-gas cloud is scattered off a potential barrier. Once formed, these objects are stable in time. The phenomenon and its mechanism -- transformation of kinetic energy to internal energy of the scattered atomic cloud -- are obtained by solving the time-dependent many-boson Schrödinger equation. Implications are discussed.

cond-mat.other↗