D. Van Neck

Saturation of Nuclear Matter and Short-Range Correlations

Y. Dewulf, W.H. Dickhoff, D. Van Neck, E.R. Stoddard, M. Waroquier
Physical Review Letters
90 (15), 152501
2003
A1

Abstract 

A fully self-consistent treatment of short-range correlations in nuclear matter is presented. Different implementations of the determination of the nucleon spectral functions for different interactions are shown to be consistent with each other. The resulting saturation densities are closer to the empirical result when compared with (continuous choice) Brueckner-Hartree-Fock values. Arguments for the dominance of short-range correlations in determining the nuclear matter saturation density are presented. A further survey of the role of long-range correlations suggests that the inclusion of pionic contributions to ring diagrams in nuclear matter leads to higher saturation densities than empirically observed. A possible resolution of the nuclear matter saturation problem is suggested.

Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems

K. Peirs, D. Van Neck, M. Waroquier
International Journal of Quantum Chemistry
91 (2), 113-118
2003
A1

Abstract 

Green's function techniques offer new methods based upon perturbation theory to study many-body systems. The computational cost in these schemes is substantially higher than in density functional theory (DFT), but they offer a clear picture of the nature of correlations included in the calculations. In this way, a connection between the Green's function scheme and DFT can learn more about the underlying mechanisms of the latter. Therefore, we need the correlated density of some carefully selected systems. In this work, a numerical scheme is presented to solve the Dyson equation up to second order self-consistently for a few closed-shell (He, Be, Ne, Mg, and Ar) and open-shell (B, C, N, O, and F) atoms in coordinate space. A detailed discussion is held on the reproduction of total binding energies, ionization energies, electron affinities, and spectral strength distributions. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

Ab initio study on elementary radical reactions in coke formation

V. Van Speybroeck, D. Van Neck, M. Waroquier, S. Wauters, M. Saeys, G.B. Marin
International Journal of Quantum Chemistry
91(3), 384-388
2003
A1

Abstract 

Ab initio calculations are presented on radical reactions that occur during the formation of coke in a thermal cracking unit. Kinetic parameter, for the addition reaction of the ethylbenzene radical to ethene and the subsequent cyclization of the butylbenzene radical are calculated by means of Transition State Theory and Density Functional Theory. Special care is taken to correctly treat the internal rotations to predict accurate values of the preexponential factor. The influence of the local structure of the coke matrix on the kinetic parameters is tested by calculating kinetic parameters of clusters consisting of more than one benzene ring. (C) 2002 Wiley Periodicals, Inc. | Conference: 9th International Conference on Application of the Density Functional Theory to Chemistry and Physics Location: MADRID, SPAIN Date: SEP 10-14, 2001

Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms

K. Peirs, D. Van Neck, M. Waroquier
Physical Review A
67 (1), 012505
2003
A1

Abstract 

A simple algorithm is presented to derive accurately the exchange-correlation potential in the density functional theory (DFT) from the electron density. The method, which can be used with any physically acceptable density as input, is applied here to the densities in atoms obtained from high-level Green’s function calculations. The resulting potentials show the correct asymptotic behavior and the characteristic intershell peaks. We illustrate the possible use of these potentials in fitting procedures for new functionals, by investigating the HCTH functional [F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)]. The potentials derived from Green’s function one-body densities provide a microscopic foundation for present-day functionals in DFT, and may therefore be helpful in the ultimate goal of constructing functionals on a fully ab initio basis.

Electromagnetic interaction in chiral quantum hadrodynamics and decay of vector and axial-vector mesons

A.Y. Korchin, D. Van Neck, M. Waroquier
Physical Review C
67 (1), 015207
2003
A1

Abstract 

The chiral invariant quantum hadrodynamics (QHD) III model of Serot and Walecka is applied in the calculation of some meson properties. The electromagnetic interaction is included by extending the symmetry of the model to the local U(1)×SU(2)R×SU(2)L group. The minimal and nonminimal contributions to the electromagnetic Lagrangian are obtained in a new representation of QHD-III. Strong decays of the axial-vector meson, a1→πρ,a1→πσ, and the electromagnetic decays ρ⃗ππγ,a1→πγ, and ρ⃗πγ are calculated. The low-energy parameters for the π-π scattering are calculated in the tree-level approximation. The effect of the auxiliary Higgs bosons, introduced in QHD-III in order to generate masses of the vector and axial-vector mesons via the Higgs mechanism, is studied as well. This is done on the tree level for π-π scattering and on the level of one-loop diagrams for the a1→πγ decay. It is demonstrated that the model successfully describes some features of meson phenomenology in the nonstrange sector.

Maximum occupation number for composite boson states

S. Rombouts, D. Van Neck, K. Peirs, L. Pollet
Modern Physics Letters A (MPLA)
17 (29), 1899-1907
2002
A1

Abstract 

One of the major differences between fermions and bosons is that fermionic states have a maximum occupation number of one, whereas the occupation number for bosonic states is in principle unlimited. For bosons that are made up of fermions, one could ask the question to what extent the Pauli principle for the constituent fermions would limit the boson occupation number. Intuitively one can expect the maximum occupation number to be proportional to the available volume for the bosons divided by the volume occupied by the fermions inside one boson, though a rigorous derivation of this result has not been given before. In this letter we show how the maximum occupation number can be calculated from the ground-state energy of a fermionic generalized pairing problem. A very accurate analytical estimate of this eigenvalue is derived. From that a general expression is obtained for the maximum occupation number of a composite boson state, based solely on the intrinsic fermionic structure of the bosons. The consequences for Bose–Einstein condensates of excitons in semiconductors and ultra cold trapped atoms are discussed.

Compton Scattering on the Proton and Light Nuclei in the \Delta-Resonance Region

L. Van Daele, D. Van Neck, M. Waroquier, A.Y. Korchin
Acta Physica Polonica B
33(3), 847-871
2002
A1

Abstract 

Microscopic calculations of Compton scattering on the free proton and light nuclei are presented. For the description of Compton scattering on the proton the conventional K-matrix approach and the ``Dressed K-Matrix'' model are introduced. The latter approach can be used to calculate polarizabilities as well as Compton scattering for photon energies upto 1 GeV since it obeys the symmetry properties which are appropriate in the different energy regions. In particular, crossing symmetry, gauge invariance and unitarity are satisfied. The extent of violation of analyticity (causality) is used as an expansion parameter. Coherent Compton scattering on light nuclei at 200--300 MeV is studied in the impulse approximation and is shown to be a sensitive probe of the in-medium properties of the \Delta -resonance. Modifications of the properties of the \Delta-resonance due to the nuclear medium are accounted for through the self-energy operator of the \Delta. The dominant medium effects such as the Pauli blocking effects in the decay width, effective nucleon mass and particle--hole excitations in the pion propagator are consistently included in nuclear matter.

Effects of self-consistency in a Green’s function description of saturation in nuclear matter

Y. Dewulf, D. Van Neck, M. Waroquier
Physical Review C
65(5), 054316
2002
A1

Abstract 

The binding energy in nuclear matter is evaluated within the framework of self-consistent Green’s function theory, using a realistic nucleon-nucleon interaction. The two-body dynamics is solved at the level of summing particle-particle and hole-hole ladders. We go beyond the on-shell approximation and use intermediary propagators with a discrete-pole structure. A three-pole approximation is used, which provides a good representation of the quasiparticle excitations, as well as reproducing the zeroth- and first-order energy-weighted moments in both the nucleon removal and addition domains of the spectral function. Results for the binding energy are practically independent of the details of the discretization scheme. The main effect of the increased self-consistency is to introduce an additional density dependence, which causes a shift towards lower densities and smaller binding energies, as compared to a (continuous choice) Brueckner calculation with the same interaction. Particle number conservation and the Hugenholz–Van Hove theorem are satisfied with reasonable accuracy.

Self-consistent solution of Dyson's equation up to second order for closed- and open-shell atomic systems

K. Peirs, D. Van Neck, M. Waroquier
Journal of Chemical Physics
117(9), 4095-4105
2002
A1

Abstract 

Green’s function techniques are powerful tools for studying interacting many-fermion systems in a structural and diagrammatical way. The central equation in this method is the Dyson equation which determines, through an approximation for the self-energy, the Green’s function of the system. In a previous paper [J. Chem. Phys. 115, 15 (2001)] a self-consistent solution scheme of the Dyson equation up to second order in the interaction, the Dyson(2) scheme, has been presented for closed-shell atoms. In this context, self-consistency means that the electron propagators appearing in a conserving approximation for the self-energy are the same as the solutions of the Dyson equation, i.e., they are fully dressed. In the present paper this scheme is extended to open-shell atoms. The extension is not trivial, due to the loss of spherical symmetry as a result of the partially occupied shells, but can be simplified by applying an appropriate angular averaging procedure. The scheme is validated by studying the second-row atomic systems B, C, N, O, and F. Results for the total binding energy, ionization energy and single-particle levels are discussed in detail and compared with other computational tools and with experiment. In open-valence-shell atoms a new quantity—the electron affinity—appears which was not relevant in closed-shell atoms. The electron affinities are very sensitive to the treatment of electron correlations, and their theoretical estimate is a stringent test for the adequacy of the applied scheme. The theoretical predictions are in good agreement with experiment. Also, the Dyson(2) scheme confirms the nonexistence of a stable negative ion of N. The overall effect of the self-consistent Dyson(2) scheme with regard to the Dyson(1) (i.e., Hartree–Fock) concept, is a systematic shift of all quantities, bringing them closer to the experimental values. The second-order effects turn out to be indispensable for a reasonable reproduction of the electron affinity. © 2002 American Institute of Physics.

Ab Initio Study of Radical Reactions: Role of Coupled Internal Rotations on the Reaction Kinetics (III)

V. Van Speybroeck, D. Van Neck, M. Waroquier
Journal of Physical Chemistry A
106 (38), 8945-8950
2002
A1

Abstract 

The reaction kinetics of two radical reactions that are important for coke formation during the thermal cracking of hydrocarbons is studied by transition-state theory. It is investigated how coupled internal rotations influence the partition functions of molecules with several torsional motions and the reaction kinetics involving such molecules. This is done by applying a general scheme, which is able to treat various rotating tops without restrictions on the symmetry of the rotating parts.

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