Green function approximation and path integral numerical methods

We evaluate the short time Green function by a series expansion of the exponent. The resulting expression allows the computation of the energy eigenvalues and eigenvectors of a quantum system with a very high precision. As an example, we show the comparison between the numerical results and the analytical solutions for harmonic and multi-well potentials both in one and two dimensions. Received 1st March 1999 and Received in final form 20 September 1999     

Molecular structure calculations via path integral simulations: Estimating finite-discretization errors

Path integral simulations are now recognized as a useful tool to determine theoretically the structure of complex molecules at finite temperatures including quantum effects. In addition to statistical errors due to incomplete sampling, also systematic errors are inherent in this procedure because of the finite discretization of the path integral. Here, useful “back of the envelope” estimates to assess the systematic errors of bond-length distribution functions are introduced. These analytical estimates are tested for two small molecules, HD⁺ and H₃ ⁺, where quasi-exact benchmark data are available. The accuracy of the formulae is shown to be sufficient in order to allow for a reliable assessment of the quality of the discretization in a given simulation. The estimates will also be applicable in condensed phase path integral simulations, and the basic idea can be generalized to other observables than those presented. Received 13 September 1999 and Received in final form 18 November 1999     

The three-body problem in the path integral formalism

The propagator related to the Calogero potential is calculated in the phase space by way of Feynman formalism. The energy spectrum is determined along with the corresponding wave functions. In case some constraints are introduced, the problem may be reduced to the one corresponding to a particle constrained to move into a sector of opening angle α. It is shown as well that complicated potentials, may be transformed to allow the calculation of the energy spectrum via the Kleinert method.     

Spin description in the star product and path integral formalisms

Spin can be described in the star product formalism by extending the bosonic Moyal product in the fermionic sector. One can then establish the relation to other approaches that describe spin with fermionic variables. The fermionic star product formalism and the fermionic path integral formalism are related in analogy to their bosonic counterparts.     

Particle density and non-local kinetic energy density functional for two-dimensional harmonically confined Fermi vapors

We evaluate analytically some ground state properties of two-dimensional harmonically confined Fermi vapors with isotropy and for an arbitrary number of closed shells. We first derive a differential form of the virial theorem and an expression for the kinetic energy density in terms of the fermion particle density and its low-order derivatives. These results allow an explicit differential equation to be obtained for the particle density. The equation is third-order, linear and homogeneous. We also obtain a relation between the turning points of kinetic energy and particle densities, and an expression of the non-local kinetic energy density functional. Received 27 March 2001 and Received in final form 12 June 2001     

Coherent state path integral methods and central limit theorem

We consider a coherent state path integral expression originating for example after path integration over a second interacting system and by using a method based on the use of the central limit theorem on the phase of the path integral representation, we extract under certain conditions a closed form for the propagator.     

Path integral for a neutral spinning particle in interaction with a rotating magnetic field and a scalar potential

In this paper we consider a neutral spinning particle in interaction with a linear increasing rotating magnetic field and a scalar harmonic potential using the path integral formalism. The Pauli matrices which describe the spin dynamics are replaced by two fermionic oscillators via the Schwinger’s model. The calculations are carried out explicitly using fermionic exterior current sources. The problem is then reduced to that of a spinning forced harmonic particle whose spin is coupled to exterior derivative current sources. The result of the propagator is given as a series which is exactly summed up by means of the Laplace transformation and the use of some recurrence formula of the oscillator wave functions. The energy spectrum and the corresponding wave functions are also deduced.     

Dynamics of a two-level trapped ion in a cavity

In the present paper we consider the case of a two-level ion in a cavity in the presence of a single mode field linearly polarized. We suppose that the ion is free to move along the polarization direction and trapped by a harmonic potential along the other two directions. By multiple path integration we derive the density matrix of the system and we study its dynamics. We assume an initial electromagnetic vacuum. This initial condition for the present system, compared with any other initial photonic state, gives new and higher order leading terms with respect to an expansion in powers of the inverse of the volume. Further after such an expansion there appears a first order term that originates from the combined interaction of the two-level system (qubit) with the quantum motion of the ion and the electromagnetic field in the cavity. We notice that the dynamics of the present system is very rich and can be studied exhaustively in the present framework.     

Unified path integral treatment for generalized Hulthén and Woods-Saxon potentials

A rigorous path integral discussion of the s states for a diatomic molecule potential with varying shape, which generalizes the Hulthén and the Woods-Saxon potentials, is presented. A closed form of the Green’s function is obtained for different shapes of this potential. For λ ? 1 and (1/η)lnλ<r<∞, the energy spectrum and the normalized wave functions of the bound states are derived. When the deformation parameter λ is 0 < λ < 1 or λ < 0, it is found that the quantization conditions are transcendental equations that require numerical solutions. The special cases corresponding to a screened potential (λ = 1), the deformed Woods-Saxon potential (λ = q e^ηR), and the Morse potential (λ = 0) are likewise treated.     

The beryllium atom and beryllium positive ion in strong magnetic fields

The ground and a few excited states of the beryllium atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35×10⁹ T. With changing field strength the ground state of the Be atom undergoes three transitions involving four different electronic configurations which belong to three groups with different spin projections S _z = 0, - 1, - 2. For weak fields the ground state configuration arises from the 1s ²2s ², S _z = 0 configuration. With increasing field strength the ground state evolves into the two S _z = - 1 configurations 1s ²2s2p _-1 and 1s ²2p _-13d _-2, followed by the fully spin polarised S _z = - 2 configuration 1s2p _-13d _-24f _-3. The latter configuration forms the ground state of the beryllium atom in the high field regime γ > 4.567. The analogous calculations for the Be ⁺ ion provide the sequence of the three following ground state configurations: 1s^22s and 1s ²2p _-1 (S _z = - 1/2) and 1s2p _-13d _-2 (S _z = - 3/2). Received 2 October 2000 and Received in final form 8 January 2001     

Propagator of an electron in a cavity in the presence of a coherent photonic field

In the present paper we consider the case of an electron under the presence of a single mode field in a cavity linearly polarized in the z-direction. We adopt the dipole approximation and we derive the full propagator of the electron. In the present case we suppose that the field is in a coherent state. The parameters of the propagator involve Mathieu functions. Finally we extract the time evolution of an initially Gaussian wavepacket and its probability density. The present theory is applicable to the interaction of strong fields with atoms. Received 17 March 2000 and Received in final form 19 December 2000     

Efficient option pricing with path integral

An efficient computational algorithm to price financial derivatives is presented. It is based on a path integral formulation of the pricing problem. It is shown how the path integral approach can be worked out in order to obtain fast and accurate predictions for the value of a large class of options, including those with path-dependent and early exercise features. As examples, the application of the method to European and American options in the Black-Scholes model is illustrated. The results of the algorithm are compared with those obtained with the standard procedures known in the literature and found to be in good agreement. Received 31 December 2001     

Algebraic methods in quantum mechanics: from molecules to polymers

We present a brief review of algebraic techniques developed and applied in molecular spectroscopy in the last five years. We also outline perspectives for new applications of the Lie algebraic method in the first decade of the new century. Received 21 November 2001     

Coherent and incoherent phonon processes in artificial atoms

Carrier-phonon interaction in semiconductor quantum dots leads to three classes of phenomena: coherent effects (spectrum reconstruction) due to the nearly-dispersionless LO phonons, incoherent effects (transitions) induced by acoustical phonons and dressing phenomena, related to non-adiabatic, sub-picosecond excitation. Polaron spectra, relaxation times and dressing-related decoherence rates are calculated, in accordance with experiment. Received 30 August 2002 / Received in final form 25 November 2002 Published online 28 January 2003     

Nuclear mean fields through self-consistent semiclassical calculations

Semiclassical expansions derived in the framework of the Extended Thomas-Fermi approach for the kinetic energy density τ( r) and the spin-orbit density J( r) as functions of the local density ρ( r) are used to determine the central nuclear potentials V _n( r) and V _p( r) of the neutron and proton distribution for effective interactions of the Skyrme type. We demonstrate that the convergence of the resulting semiclassical expansions for these potentials is fast and that they reproduce quite accurately the corresponding Hartree-Fock average fields. Received: 12 February 2000 / Accepted: 14 March 2002     

Time-dependent analysis of tunneling effect in the formation of ultracold molecules via photoassociation of laser-cooled atoms

The paper contains a time-dependent investigation of the tunneling effect observed in the photoassociation spectrum of Cs₂ and attributed to the 0_g ^-(6s, 6p _3/2) double well. When by photoassociation of two cold cesium atoms a vibrational level of the outer well is populated, tunneling is an efficient mechanism for transferring the population to the inner well (R < 15a ₀), where spontaneous emission may lead to formation of cold molecules in low vibrational levels of the a ³Σ⁺ _u(6s, 6s) electronic state. This tunneling effect is analyzed by wavepackets propagation, first considering the double well potential alone, and following a packet made by a superposition of states initially located at large distances. Characteristic times for the vibration dynamics, corresponding to a beating phenomenon between the two wells, to partial “revival” at large distances, and to maxima in the population localized in the inner well are reported and discussed. Second, we simulate the two-channels a ³Σ⁺ _u(6s, 6s)↦0_g ^-(6s, 6p _3/2) photoassociation at detunings around 2.9 cm^-1: the inner well can be populated either by the excitation of a vibrational level of the external well (resonant excitation), or by tuning the photoassociation laser at the energy of the inner well level which displays tunneling (“off-resonance excitation”). In the first case the photoassociation is efficient, while the tunneling probability is small; in the second, the tunneling probability is large, so that despite the poor efficiency of the photoassociation process, more population can be transferred to the inner well. This second choice is shown to be very sensitive to the laser intensity, which could be used to control the population of the inner well and hence the formation of ultracold molecules in low vibrational levels. Received 19 April 2002 Published online 1st October 2002 RID="a" ID="a"e-mail: francoise.masnou@lac.u-psud.fr     

Sodium in a strong magnetic field

We investigate the effects of a magnetic field with low to intermediate strength on several spectroscopic properties of the sodium atom. A model potential is used to describe the core of sodium, reducing the study of the system to an effective one-particle problem. All states with principal quantum numbers n = 3, 4, 5, 6 and 7 are studied and analysed. A grid of twenty values for the field strength in the complete regime B = 0 - 0.02 a.u. is employed. Ionisation energies, transition wavelengths and their dipole oscillator strengths are presented. Received 5 November 2002 Published online 4 February 2003     

A DFT study of electron or hole localization in a peptide containing asparagin

The mechanisms of protein degradation induced by ionisation are of great interest for radiobiology, improvement of mass spectroscopy and industrial processes such as radio sterilisation. Sequences containing asparagin are very sensitive especially if surrounded by glycine. Very few techniques allow a satisfying understanding of the processes induced by creation of an anionic or cationic site in a peptide. We used the methods of quantum chemistry (DFT/B3LYP with 6-31G^* basis set) to characterise the geometry modifications induced in the cations or in the anions derived from peptide Gly Asn Gly. The cationic sites are localised mostly close to the first peptidic bond and induce a lengthening of the Ca-C(O) bond. Conversely the anionic sites are localised on a carbonyl function. Implications are discussed considering the radiolytic products and the proposed mechanisms. Received 21 January 2002 Published online 13 September 2002     

Investigation of phase-equivalent potentials by a halo transfer reaction

Using the supersymmetric quantum mechanics, we investigate the wave function-sensitive properties of the supersymmetric potentials which have received a lot of attention in the literature recently. We show that a superdeep potential and its phase-equivalent shallow-partner potential give very similar rms radius values for the weakly bound systems such as the deuteron and ¹¹Be nuclei. Although the corresponding eigenstates differ in the node-number, our investigation on the ¹¹Be(p, d )¹⁰Be single nucleon halo transfer reaction at 35 MeV show that also other physical quantities such as the cross-section angular distributions calculated using these wave functions reflect the nodal structure rather weakly. This lends support to two nearly equivalent treatments of the Pauli principle. Received: 15 May 2000 / Accepted: 14 September 2000     

Electronic structure of three-dimensional quantum dots

We study the electronic structure of three-dimensional quantum dots using the Hartree-Fock approximation. The confining potential of the electrons in the quantum dot is assumed to be spatially isotropic and harmonic. For up to 40 interacting electrons the ground-state energies and ground-state wavefunctions are calculated at various interaction strengths. The quadrupole moments and electron densities in the quantum dot are computed. Hund's rule is confirmed and a shell structure is identified via the addition energies and the quadrupole moments. While most of the shell structure can be understood on the basis of the unperturbed non-interacting problem, the interplay of an avoided crossing and the Coulomb interaction results in an unexpected closed shell for 19 electrons. Received 5 November 2001 / Received in final form 12 November 2002 Published online 1st April 2003 RID="a" ID="a"e-mail: vorrath@physnet.uni-hamburg.de