Tatsuya Minami

The time-dependent close-coupling method for atomic and molecular collision processes

We review the development of the time-dependent close-coupling method to study atomic and molecular few body dynamics. Applications include electron and photon collisions with atoms, molecules, and their ions.

Total and state-selective charge transfer in He2+ + H collisions

Total and state-selective cross sections for charge transfer in ~1–1000 keV/u He2+ + H collisions have been calculated using a variety of theoretical approaches, namely, the classical trajectory Monte Carlo, atomic-orbital close-coupling and lattice, time-dependent Schrodinger equation methods. Comparison of the results with available experimental measurements and other theoretical cross sections indicates the regimes in which each method is most reliable. The present cross sections, tabulated here, and their evaluation in light of existing data, provide a new benchmark for this inelastic channel in the fundamental collision system He2+ + H over a wide range of collision energies and final quantum levels.

Lattice, Time-Dependent Schrodinger Equation Approach for Charge Transfer in Collisions of Be4+ with Atomic Hydrogen

A test of the lattice, time-dependent Schrodinger equation (LTDSE) method for treating inelastic ion–atom collisions is performed by treating state-selective charge transfer in 10–1000 keV/u Be4+ + H collisions. This system possesses a greater charge asymmetry of the colliding nuclei than has been treated in previous applications of the method. Consequently, its ability to represent well the dynamical evolution of the electronic wavefunction within the combination of a shallow and a deep potential well with a single coordinate- and momentum-space discretization is tested. New results are also computed using other, standard approaches, the atomic-orbital close-coupling and classical trajectory Monte Carlo methods, to provide comparisons with the LTDSE results owing to their well-established regimes of applicability and behaviours.

Coherence parameters for charge transfer in collisions of protons with helium calculated using a hybrid numerical approach

We propose a method to describe charge transfer in ion–atom collisions that hybridizes the lattice, time-dependent Schrodinger equation (LTDSE) approach with the atomic-orbital coupled-channel technique. This method takes advantage of the completeness of the treatment of the collision problem through the LTDSE approach within a relatively small space around the distance of closest approach during the collision. It then extends the solution into the asymptotic regime through the less computationally intensive continuation of the time evolution of the electronic states under consideration utilizing a small, external coupled-channels expansion. This method is employed to calculate coherence parameters of an electron captured into the n = 2 shell of hydrogen in H++He collisions to illustrate its effectiveness. The results show excellent agreement with experimental measurements and constitute improvements over various existing theoretical treatments.

Numerical study of charge transfer in H+ + He+ and He2+ + Li2+ collisions

The lattice time-dependent Schrodinger equation (LTDSE) and atomic orbital close coupling (AOCC) methods are applied to calculate the charge transfer cross sections for H+ + He+ and He2+ + Li2+ collisions in the velocity range of 0.5–4.0 atomic units. The comparison of the results is made with those of other theoretical methods and with measurements. This analysis is used to provide a test of the accuracy of LTDSE and AOCC, and to help establish a consensus of theoretical results in comparison with the measurements for these ion–ion collisions.

Excitation and charge transfer in p+H(2s) collisions

We study analytically the photoionization of a coherent superposition of atomic and molecular electronic states by an ultrashort, attosecond x-ray pulse. We show that the broad photoelectron spectrum contains detailed information about the time-dependent electron wave packet. The asymmetry of the photoelectron momentum distribution measures the momentum asymmetry of the initial bound-state wave packet. We show that molecular interference modulates the time-dependent photoelectron spectrum and asymmetry. The modulation also depends on the internuclear separation. The photoelectron spectrum and its asymmetry monitors coherent electron motion and in principle electron transfer on the attosecond time scale.We present an exact study of the finite-temperature properties of hard-core bosons (HCBs) confined on one-dimensional optical lattices. Our solution of the HCB problem is based on the Jordan-Wigner transformation and properties of Slater determinants. We analyze the effects of the temperature on the behavior of the one-particle correlations, the momentum distribution function, and the lowest natural orbitals. In addition, we compare results obtained using the grand-canonical and canonical descriptions for systems like the ones recently achieved experimentally. We show that even for such small systems, as small as 10 HCBs in 50 lattice sites, there are only minor differences between the energies and momentum distributions obtained within both ensembles.Fault-tolerant logical operations for qubits encoded by Calderbank-Shor-Steane codes are discussed, with emphasis on methods that apply to codes of high rate, encoding k qubits per block with k>1. It is shown that the logical qubits within a given block can be prepared by a single recovery operation in any state whose stabilizer generator separates into X and Z parts. Optimized methods to move logical qubits around and to achieve controlled-NOT and Toffoli gates are discussed. It is found that the number of time steps required to complete a fault-tolerant quantum computation is the same when k>1 as when k=1.Using numerical solutions to relativistic quantum field theory with space-time resolution, we illustrate how an incoming electron wave packet with a definite spin scatters off a supercritical potential step. We show that the production rate is reduced of only those electrons that have the same spin as the incoming electron is reduced. This spin-resolved result further clarifies the importance of the Pauli-exclusion principle for the Klein paradox.Theoretical investigations on single charge-transfer processes in collisions of F{sup 2+}+H{yields}F{sup +}+H{sup +} and its reverse process have been carried out at collision energies from 20 eV/u to 10 keV/u. The molecular orbital expansion method within the semiclassical impact parameter formalism has been employed for the scattering dynamics, while the ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method was adopted for determination of molecular electronic states. The initial channels correspond to the quintet and triplet states for the corresponding collision processes, respectively. Four molecular states in the quintet manifold and eight molecular states in the triplet manifold were coupled. In the quintet manifold, the charge-transfer cross sections for F{sup 2+}+H{yields}F{sup +}+H{sup +} range from 1.3x10{sup -22} cm{sup 2} at 20 eV/u to 2.5x10{sup -15}cm{sup 2} at 10 keV/u. The cross sections of the reverse process, F{sup +}+H{sup +}{yields}F{sup 2+}+H, range from 3.0x10{sup -22} cm{sup 2}to 2.3x10{sup -15} cm{sup 2} in the same energy range. In the triplet states, the charge-transfer cross sections for F{sup 2+}+H{yields}F{sup +}+H{sup +} range from 1.1x10{sup -18} cm{sup 2} to 2.5x10{sup -16} cm{sup 2}, and its reverse process gives charge-transfer cross sections ranging from 1.7x10{sup -24} cm{sup 2} to 1.5x10{sup -17} cm{sup 2}.We optimize the turning on of a one-dimensional optical potential, V{sub L}(x,t)=S(t)V{sub 0} cos{sup 2}(kx) to obtain the optimal turn-on function S(t) so as to load a Bose-Einstein condensate into the ground state of the optical lattice of depth V{sub 0}. Specifically, we minimize interband excitations at the end of the turn-on of the optical potential at the final ramp time t{sub r}, where S(t{sub r})=1, given that S(0)=0. Detailed numerical calculations confirm that a simple unit cell model is an excellent approximation when the turn-on time t{sub r} is long compared with the inverse of the band excitation frequency and short in comparison with nonlinear time ({Dirac_h}/2{pi})/{mu} where {mu} is the chemical potential of the condensate. We demonstrate using the Gross-Pitaevskii equation with an optimal turn-on function S(t) that the ground state of the optical lattice can be loaded with no significant excitation even for times t{sub r} on the order of the inverse band excitation frequency.We have calculated the electronic stopping power and the energy-loss straggling parameter of swift He, Li, B, and N ions moving through several oxides, namely SiO{sub 2}, Al{sub 2}O{sub 3}, and ZrO{sub 2}. The evaluation of these stopping magnitudes was done in the framework of the dielectric formalism. The target properties are described by means of a combination of Mermin-type energy-loss functions that characterize the response of valence-band electrons, together with generalized oscillator strengths to take into account the ionization of inner-shell electrons. We have considered the different charge states that the projectile can have, as a result of electron capture and loss processes, during its motion through the target. The electron density for each charge state was described using the Brandt-Kitagawa statistical model and, for He and Li ions, also hydrogenic orbitals. This procedure provides a realistic representation of both the excitation properties of the target electrons and the projectile charge density, yielding stopping powers that compare reasonably well with available experimental data above a few tens of keV/amu.We analyze how a maximally entangled state of two qubits (e.g., the singlet {psi}{sub s}) is affected by the action of local channels described by completely positive maps E. We analyze the concurrence and the purity of states {rho}{sub E}=ExI[{psi}{sub s}]. Using the concurrence-versus-purity phase diagram we characterize local channels E by their action on the singlet state {psi}{sub s}. We specify a region of the concurrence-versus-purity diagram that is achievable from the singlet state via the action of unital channels. We show that even the most general (including nonunital) local channels acting just on a single qubit of the original singlet state cannot generate the maximally entangled mixed states. We study in detail various time evolutions of the original singlet state induced by local Markovian semigroups. We show that the decoherence process is represented in the concurrence-versus-purity diagram by a line that forms the lower bound of the achievable region for unital maps. On the other hand, the depolarization process is represented by a line that forms the upper bound of the region of maps induced by unital maps.Resonant formation of the muonic molecule dt{mu} in t{mu} atom collision with condensed H-D-T targets is considered. A specific resonance correlation function, which is a generalization of the Van Hove single-particle correlation function, is introduced to calculate the resonant-formation rate in such targets. This function is derived in the case of a polycrystalline harmonic solid. Also, a general asymptotic form of the resonance correlation function for high momentum transfers is found, which is valid for any solid or dense-fluid hydrogen-isotope target. Numerical calculations of the rates are performed for solid hydrogen isotopes at zero pressure, using the isotropic Debye model of a solid. It is shown that condensed-matter effects in resonant formation are strong, which explains some unexpected experimental results. In particular, the resonance profiles are affected by large zero-point vibrations of the hydrogen-isotope molecules bound in the considered crystals, even for high ({approx}1 eV) collision energies. This is important for explaining the time-of-flight measurements of the dt{mu}-formation rate, carried out at TRIUMF. The calculated mean values of the formation rate in solid D-T targets, for fixed target temperatures and steady-state conditions, are in good agreement with the PSI and RIKEN-RAL experiments.To find the criterion of a set of positive-definite matrices which can be written as reduced density matrices of a multipartite matrix is a hard and important problem. When the problem is concerned with multiparty density matrices, it is much more significant for computational many-body physics and many-body quantum entanglement which is one of the focuses of current quantum information theory. We give several results on the necessary compatibility relations between a set of two-party reduced density matrices and a global state in Hilbert space N{sub A}xN{sub B}xN{sub C} where N{sub A}, N{sub B}, and N{sub C} are arbitrary.Radiative lifetimes are measured for metastable levels in the iron charge states Fe{sup 9+},Fe{sup 10+}, and Fe{sup 13+}. The ions are generated in a 14 GHz electron cyclotron resonance ion source and trapped in a Kingdon ion trap. The Fe levels and their measured lifetimes are (a) 73.0{+-}0.8 ms for the 3s{sup 2}3p{sup 4}({sup 3}P)3d {sup 4}F{sub 7/2} level in Fe{sup 9+} (b) 9.91{+-}0.5 ms for the 3s{sup 2}3p{sup 4} {sup 1}D{sub 2} level in Fe{sup 10+}, and (c) 17.0{+-}0.2 ms for the 3s{sup 2}3p {sup 2}P{sup o}{sub 3/2} level in Fe{sup 13+}. Comparisons are made to other measured results using a Kingdon trap, an ion storage, and an electron-beam ion trap (EBIT)Quantum mechanics provides us with probability densities-wave functions modulus squared. Such a probability density is experimentally recovered as an average over many repeated measurements performed on a system in a given wave function. Sometimes it is important to be able to theoretically predict not just the average but also a possible outcome of a single measurement. It is very difficult to make exact predictions of this kind in the case of many-body systems due to correlations in the corresponding many-body wave functions. Here I propose an approximate way of simulating the outcomes of a single-experiment density measurement that is performed on variety of states of N bosons. The approximation is accurate if occupation of single-particle modes is macroscopic.Recently Barrett and Kok proposed an elegant method for entangling separated matter qubits. They outlined a strategy for using their entangling operation (EO) to build graph states, the resource for one-way quantum computing. Here I argue that their strategy considerably underrates the power and utility of their EO. By viewing their EO as a graph fusion event, one perceives that each successful event introduces an ideal redundant graph edge, which growth strategies should exploit. For example, if each EO succeeds with probability p > or approx. 0.4 then a highly connected graph can be formed with an overhead of only about ten EO attempts per graph edge. The Barrett and Kok (BK) scheme then becomes competitive with the more elaborate entanglement procedures designed to permit p to approach unity [Phys. Rev. Lett. 95, 030505 (2005)].Recent experimental data for fully differential cross sections have been compared to various continuum-distorted-wave eikonal-initial-state models without much success, despite good agreement with double-differential cross sections. A four-body model is formulated here and results are presented both when the internuclear potential is omitted and when it is included. They are compared with recent experimental data for fully differential cross sections for 3.6 MeV/u Au{sup Z{sub P}}{sup +}+He collisions, Z{sub P}=24,53.Relative cross sections for the 4 MeV H{sup +}+D{sub 2} ({sup 1}{sigma}{sub g}{sup +}){yields}H{sup +}+D{sub 2}{sup +}(1s{sigma})+e{sup -} ionization process were measured as a function of the molecular alignment during the interaction. The angle between the molecular axis and the projectile was obtained by using a momentum imagining technique and isolating the events in which the D{sub 2}{sup +}(1s{sigma}) ions are excited to the vibrational continuum and subsequently dissociate. While anisotropic cross sections have been observed in the past for a number of collision processes involving both target electrons, the one electron process investigated here is isotropic within our experimental uncertainties.We propose a method to probe Landau and Beliaev processes in dilute trapped atomic condensates with a multiple-state structure using electromagnetically induced transparency configurations. Under certain conditions, damping rates from these collisional processes are directly proportional to the dephasing rates, making it possible to determine damping rates through measurement of the dephasing. In the systems we consider, Landau decay rates are enhanced at low momenta, which allows one to distinguish between Landau-dominated and Beliaev-dominated regimes at the same temperature. Furthermore, the enhancement of Landau rates potentially provides a way to measure low temperatures (T<<T{sub c}) in dilute condensates more accurately than current methods permit.We report here the measurements of the complete valence shell binding energy spectra and the valenceorbital momentum profiles of butanone using the binary e,2e electron momentum spectroscopy. The impact energy was 1200 eV plus the binding energy and the symmetric noncoplanar kinematics was used. The experimental momentum profiles of the valence orbitals are compared with the theoretical momentum distributions calculated using Hartree-Fock and density functional theory methods with various basis sets. The experimental measurements are generally described by theoretical calculations except for summed 4a ,1 5a, 3a, and 14a orbital and summed 8a ,7 a, and 6a orbitals.We have performed calculations of two successive charge transfers from Rydberg states in a strong magnetic field. In the first charge transfer, a positron interacts with a highly excited atom to form positronium. In the second stage, the positronium interacts with an antiproton to give antihydrogen. For many parameters, our results are in qualitative agreement with previous calculations with no magnetic field. However, we do find that there are important changes which may affect the usefulness of the method for efficient formation of antihydrogen that can be trapped.We have investigated the dependence of two electron processes leading to dissociation on the orientation of the H{sub 2} molecule, by measuring differential cross sections for proton fragment emission in coincidence with the outgoing projectile charge state. Proton energy spectra (4-15 eV) emerging at angles 10 deg. and 90 deg. were obtained for He{sup +} and He{sup 0} charge states from He{sup 2+}+H{sub 2} collisions at E{sub P}=25 and 100 keV/amu (v{sub P}=1 and 2 a.u.). By means of the Franck-Condon approximation we found the contribution to the proton emission from the 2p{pi}{sub u}, 2s{sigma}{sub g}, 2p{sigma}{sub u}, and Coulomb explosion dissociation channels, allowing us to obtain cross sections for double capture, transfer ionization, and transfer excitation processes. Cross sections for double ionization and ionization plus excitation were also obtained from the measured data. The results were discussed on the basis of a two-step model within the independent electron approximation, using a perturbative approach for the single capture process.A general multistep linear state symmetrization device for photonic qubits is presented together with the experimental realizations of the 1→3 and 2→3 universal optimal quantum cloning machines and of a 3-qubit purification procedure. Since the present method exploits the bosonic nature of the photons, it can be applied to any particle obeying to the Bose statistics. On a technological perspective, the present protocol is expected to find relevant applications as a multiqubit symmetrization device to be used in modern quantum-information networks.Photodissociation of D{sub 2}{sup +} molecular ions in a beam from an ion source has been studied with 785 nm intense femtosecond laser pulses. Using a high-resolution velocity imaging technique, the neutral fragments from single vibrational levels of the D{sub 2}{sup +} molecules have been resolved. The effects of one- and net two-photon bond softening: level shifting, vibrational trapping, and molecular alignment are observed in the kinetic energy and angular distributions and are discussed in detail. In comparison with our previous study on H{sub 2}{sup +}, we observe smaller widths of the peaks in the kinetic energy distributions of the D{sub 2}{sup +} fragments from single vibrational levels. We attribute this to the longer lifetimes of D{sub 2}{sup +} vibrational states in the light-induced potentials. The width of the angular distributions increases for lowest fragment energies, which suggests vibrational trapping of the levels close to the three-photon crossing.Charge-transfer processes in collisions of H{sup +} ions with C{sub 2}H{sub 6} molecules are investigated theoretically below 10-keV collision energies within a molecular representation. Converged total as well as differential cross sections are obtained in this energy range within a discrete basis of electronic states computed by ab inito methods. The present collision system suggests that the combination of the Demkov-type and Landau-Zener-type mechanisms primarily governs the scattering dynamics for the flux exit from the initial channel. The present charge-transfer cross sections determined are found to agree very well with all available experimental data below a few keV, but begin to deviate above 3 keV, in which the present results slowly decrease, while measurements stay nearly constant. From the study of the electronic state calculation, we provide some information on fragmented species, which should help shed some light on the fragmentation mechanism and process of C{sub 2}H{sub 6}{sup +} ions produced after charge transfer. In addition, the vibrational effect of the initial target to charge transfer is examined.The s-wave elastic phase shifts and cross sections for the H-Li system are predicted using an ab initio and nonadiabatic quantal method at very low energies. The smooth and monotonic change of the phase shifts with added eigenstates indicates that the leptonic potential for the present system has no barrier as noticed in the case of the H-He system, or even a hump which is present in H-H interaction. The very high value of the s-wave elastic cross section at zero or near zero energy implies that Li will be a more efficient buffer gas in cooling the antiatom to ultralow temperatures. This study may stimulate new experiments in thermalizing H atom.We propose an easy implementable prepare-and-measure protocol for robust quantum key distribution with photon polarization. The protocol is fault tolerant against collective random unitary channel noise. The protocol does not need any collective quantum measurement or quantum memory. A security proof and a specific linear optical realization using spontaneous parametric down conversion are given.Here, I discuss the propagation of an ultrashort pulse through a collection of harmonic multilevel systems. In the limit of weak excitation and a large number of excited states, I show that the amplitude of the input driving pulse decays exponentially with propagation distance. The absorption coefficient associated with this decay is determined by the characteristic time of the manifold of excited states, instead of the polarization decay time as in the conventional absorption coefficient of a two-level atom. The input ultrashort pulse creates in the excited states a wave packet, which oscillates emitting secondary pulses in the process. Analytic solutions are obtained that describe the propagation of individual wave-packet re-emission pulses, and it is shown that their phase depends on the detuning of the input pulse.High-order harmonic generation (HHG) from a single hydrogen atom is studied analytically and numerically in the regime of small Keldysh parameter. The HHG spectra from different Coulomb-like model potentials, such as soft-core and/or one-dimensional (1D) potentials are compared to the three-dimensional (3D) Coulomb potential. It is shown, using analytic arguments, that the famous plateau in the HHG spectrum owes its existence to the Coulomb singularity, whereas soft-core potentials give spectra that fall off exponentially with increasing frequency. The idea is demonstrated numerically on a 3D soft-core potential that has the same long-range asymptotic behavior and ground-state energy as hydrogen. In addition, a number of widely used 1D Coulomb-like potentials are discussed. It is shown that in order that a 1D potential be a reasonable substitute for the 3D Coulomb potential, it must have a cusp singularity. A specific potential satisfying this criterion is proposed.Electron capture and loss cross sections have been measured for fast light projectile ions of 0.5 MeV H{sup 0,1+} and 0.5-2.0 MeV {sup 4}He{sup 0,1+,2+} in collisions with C{sub 60}. The gaseous target of C{sub 60} was prepared by heating C{sub 60} powder in a target cell to temperatures of 300-500 deg. C, and outgoing charge fractions were measured as a function of the cell temperature. Absolute cross sections are deduced by using two different vapor-pressure data available in literature. Experimental cross sections are examined in comparison with theoretical values obtained from various conventional formulas proposed for atomic targets. In addition, single- and double-electron capture cross sections are also calculated on the basis of a classical model by taking account of the local electron density of C{sub 60}. From a complete set of our experimental cross sections, equilibrium charge fractions are also deduced and found to be essentially the same as carbon-foil data, indicating no gas-solid difference.

Evidence of Collisional Coherences in the Transport of Hydrogenic Krypton through Amorphous Carbon Foils

We study theoretically and experimentally the population dynamics of the internal state of 60 MeV/u Kr35+ ions traversing amorphous carbon foils. A quantum transport theory is developed that incorporates the state mixing induced by the wake field of the ion as well as all the coherences generated by the collisional and radiative redistribution of states. We show that the internal state of the ion is sensitive to collisional coherences and the wake field. The results of the full simulations are found to be in good agreement with experimental data.

Time-dependent close-coupling calculations of atomic and molecular collision processes

We report on our progress in understanding the dynamics of atomic and molecular collision processes using time-dependent close-coupling methods

Open quantum system approach in multiple atomic collisions in solids and gases

A theoretical framework is briefly reviewed that treats the multiple collisions that a quantum system undergoes with particles in its environment. The dynamics is governed by the quantum Lindblad master equation for the density matrix, which can be solved using a Monte Carlo technique. Its classical limit is identified and provides an opportunity to study the role of decoherence in the quantum to classical transition. Applications are discussed related to the dynamics of ions and atoms interacting with solids and gases, and Rydberg wavepackets subject to coloured noise.

Quantum trajectory Monte Carlo method describing the coherent dynamics of highly charged ions

Abstract We present a theoretical framework for studying dynamics of open quantum systems. Our formalism gives a systematic path from Hamiltonians constructed by first principles to a Monte Carlo algorithm. Our Monte Carlo calculation can treat the build-up and time evolution of coherences. We employ a reduced density matrix approach in which the total system is divided into a system of interest and its environment. An equation of motion for the reduced density matrix is written in the Lindblad form using an additional approximation to the Born–Markov approximation. The Lindblad form allows the solution of this multi-state problem in terms of Monte Carlo sampling of quantum trajectories. The Monte Carlo method is advantageous in terms of computer storage compared to direct solutions of the equation of motion. We apply our method to discuss coherence properties of the internal state of a Kr 35+ ion subject to spontaneous radiative decay. Simulations exhibit clear signatures of coherent transitions.