An alternative scheme for calculating the unrestricted Hartree–Fock equation: Application to the boron and neon atoms

We present an alternative scheme for calculating the unrestricted Hartree–Fock (HF) equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity of the present scheme is confirmed by actual calculations of the boron and neon atoms. The total energy of the present scheme is lower than that of the conventional restrictive HF equation, but higher than that of the CI method. Also, the resultant wave function satisfies the electron–nucleus cusp condition.     

A study of the ground-state energy of He with nucleon–nucleon potentials

Ground-state properties are evaluated for the finite nucleus ⁴He starting from realistic nucleon–nucleon interactions within the framework of the Green’s function approach. For the sake of comparison, the same calculations are performed using the Brueckner–Hartree–Fock approximation. For that purpose four high-quality modern nucleon–nucleon interactions represented in momentum space are employed: the Argonne V18, CD-Bonn, Bonn A and N³LO potentials. In these potentials, the effects of charge dependence are taken into account. Additional binding energy is obtained from the inclusion of the hole–hole scattering term within the framework of the Green function approach. It has been shown that the Green function results agree well with the results obtained by accurate methods for few-nucleon systems such as the Faddeev–Yakubovsky calculation. In this study, a comparison of the calculated ground-state energies, obtained by using the Green function approach and different nucleon–nucleon potentials, with experimental values is carried out. The results show good agreement between the calculated values and the experimental ones.     

Weakly interacting Bose mixtures at finite temperature

Motivated by the recent experiments on Bose–Einstein mixtures with tunable interactions we study repulsive weakly interacting Bose mixtures at finite temperature. We obtain phase diagrams using Hartree–Fock theory which are directly applicable to experimentally trapped systems. Almost all features of the diagrams can be characterized using simple physical insights. Our work reveals two surprising effects which are dissimilar to a system at zero temperature. First of all, no pure phases exist, that is, at each point in the trap, particles of both species are always present. Second, even for very weak interspecies repulsion when full mixing is expected, condensate particles of both species may be present in a trap without them being mixed.     

Effects of Fock term,tensor coupling and baryon structure variation on a neutron star

The equation of state for neutron matter is calculated within relativistic Hartree–Fock approximation. The tensor couplings of vector mesons to baryons are included, and the change of baryon internal structure in matter is also considered using the quark–meson coupling model. We obtain the maximum neutron-star mass of ∼2.0M_⊙$\sim 2.0M_{\odot }$, which is consistent with the recently observed, precise mass, 1.97±0.04M_⊙$1.97\pm 0.04M_{\odot }$. The Fock contribution is very important and, in particular, the inclusion of tensor coupling is vital to obtain such large mass. The baryon structure variation in matter also enhances the mass of a neutron star.     

Nuclear binding energy and symmetry energy of nuclear matter with modern nucleon–nucleon potentials

The binding energy of nuclear matter at zero temperature in the Brueckner–Hartree–Fock approximation with modern nucleon–nucleon potentials is studied. Both the standard and continuous choices of single particle energies are used. These modern nucleon–nucleon potentials fit the deuteron properties and are phase shifts equivalent. Comparison with other calculations is made. In addition we present results for the symmetry energy obtained with different potentials, which is of great importance in astrophysical calculation.     

Fission barrier of actinide nuclei with double-Λ particles within the Skyrme–Hartree–Fock method

Fission barrier of actinide nuclei including two Λ hyperons is studied in the framework of the Skyrme–Hartree–Fock approach at zero temperature. We adopt the zero-range Skyrme-type interaction between Λ–N and Λ–Λ. Fission barrier is investigated using several parameter sets for ΛΛ interactions. We obtain the result that the barrier height becomes higher as the number of Λ particle increases and the barrier width has a dependence on the ΛΛ interaction. A relation between Λ binding energy and density distribution of Λ particle inside a core nucleus is also discussed. We found that the both Λ particles are attracted into heavier fission fragment.     

Quantum Entanglement in Relativistic Three-Particle Systems

The relativistic three-particle systems are studied within the framework of Relativistic Schrödinger Theory (RST), with emphasis on the determination of the energy functional for the stationary bound states. The phenomenon of entanglement shows up here in form of the exchange energy which is a significant part of the relativistic field energy. The electromagnetic interactions become unified with the exchange interactions into a relativistic U(N) gauge theory, which has the Hartree–Fock equations as its non-relativistic limit. This yields a general framework for treating entangled states of relativistic many-particle systems, e.g., the N-electron atoms.     

First-Principles Theory of Muon and Muonium Trapping in the Protein Chain of Cytochrome c and Associated Hyperfine Interactions

The microscopic details of the electron transfer in cytochrome c (cyt c) are being investigated by the Muon Spin Relaxation (μSR) technique. We are using the Hartree–Fock Cluster Procedure to determine the most likely trapping sites for μ⁺ and muonium (Mu) in the protein chain, and have performed extensive calculations in single amino acid molecules of the protein chain of cyt c. The double-bonded oxygen atom of the carboxyl group was identified as the trapping site for both μ⁺ and Mu. Utilizing the wave functions we obtained from the Hartree–Fock calculations, we have determined the hyperfine field that the μ⁺ in Mu experiences while the latter is trapped at the oxygen. This revised version was published online in September 2006 with corrections to the Cover Date.     

Single-electron charging spectra: from natural to artificial atoms

We present a theoretical study of the charging spectra in natural and artificial atoms. We apply a model electrostatic potential created by a homogenously charged sphere. This model potential allows for a continuous passage from the Coulomb potential of the nucleus to parabolic confinement potential of quantum dots. We consider electron systems with N=1,…,10 electrons with the use of the Hartree–Fock method. We discuss the qualitative similarities and differences between the chemical potential spectrum of electron systems bound to nucleus and confined in quantum dots.     

X-rays and matter – the basic interactions

In this introductory article we attempt to provide the theoretical basis for developing the interaction between X-rays and matter, so that one can unravel properties of matter by interpretation of X-ray experiments on samples. We emphasize that we are dealing with the basics, which means that we shall limit ourselves to a discussion of the interaction of an X-ray photon with an isolated atom, or rather with a single electron in a Hartree–Fock atom. Subsequent articles in this issue deal with more complicated – and interesting – forms of matter encompassing many atoms or molecules. To cite this article: J. Als-Nielsen, C. R. Physique 9 (2008).     

Semiempirical fine-tuning for Hartree–Fock ionization potentials of atomic ions with non-integral atomic number

Amovilli and March (2006) [8] used diffusion quantum Monte Carlo techniques to calculate the non-relativistic ionization potential I(Z)$I(Z)$ in He-like atomic ions for the range of (fractional) nuclear charges Z   lying between the known critical value _Zc=0.911$Z_{\mathrm{c}}=0.911$ at which I(Z)$I(Z)$ tends to zero and Z=2$Z=2$. They showed that it is possible to fit I(Z)$I(Z)$ to a simple quadratic expression. Following that idea, we present here a semiempirical fine-tuning of Hartree–Fock ionization potentials for the isoelectronic series of He, Be, Ne, Mg and Ar-like atomic ions that leads to excellent estimations of _Zc$Z_{\mathrm{c}}$ for these series. The empirical information involved is experimental ionization and electron affinity data. It is clearly demonstrated that Hartree–Fock theory provides an excellent starting point for determining I(Z)$I(Z)$ for these series.     

Mean Field Magnetic Phase Diagrams for the Two Dimensional <Emphasis Type="Italic">t</Emphasis> — <Emphasis Type="Italic">t</Emphasis>′ — <Emphasis Type="Italic">U</Emphasis> Hubbard Model

We study the ground state phase diagram of the two dimensional t — t′ — U Hubbard model concentrating on the competition between antiferro-, ferro-, and paramagnetism. It is known that unrestricted Hartree–Fock- and quantum Monte Carlo calculations for this model predict inhomogeneous states in large regions of the parameter space. Standard mean field theory, i.e., Hartree–Fock theory restricted to homogeneous states, fails to produce such inhomogeneous phases. We show that a generalization of the mean field method to the grand canonical ensemble circumvents this problem and predicts inhomogeneous states, represented by mixtures of homogeneous states, in large regions of the parameter space. We present phase diagrams which differ considerably from previous mean field results but are consistent with, and extend, results obtained with more sophisticated methods. PACS: 71.10.Fd, 05.70.Fh, 75.50.Ee     

An example of dynamically induced coherent states

We consider an example where coherent states appear naturally (dynamically). We study the interaction between an arbitrary quantized matter with a quantized electromagnetic field. Using an approximation that is similar to the Hartree–Fock one and a variational principle, we demonstrate that the electromagnetic field is created by the charged matter exactly in Glauber coherent states with parameters determined by mean currents of the matter.     

Calculations of the IR Intensities of Absorption Bands by the Hartree–Fock (ab initio) and Density-Functional Methods

Comparative calculations of the absolute intensities of bands in IR spectra were performed by the Hartree–Fock (ab initio) and density-functional methods for molecules containing different heteroatoms most cases, close coincidence between the curves calculated by these two methods is found, but there are also some unexpected disagreements in the results.     

Electronic states of quantum dots: beyond the 2D parabolic model

The quantum states of interacting electrons in a quantum dot in a magnetic field are calculated and the effects of corrections to the 2D parabolic model are examined. The quantum states are obtained by a new method which involves three steps: first the electrostatic potential of the device is obtained from a solution of the Poisson equation, next this potential is used together with a combination of variational and Hartree–Fock calculations to obtain an orthogonal basis whose low-lying states are localised in the region of the dot and finally this basis is used to perform an exact diagonalization. Special attention is paid to the effect of motion perpendicular to the ideal 2D plane and the effect of screening of the Coulomb interaction by metallic electrodes close to the dot. Both effects result in a weakened effective interaction and increase the magnetic fields at which ground-state transitions occur.     

Spinodal instabilities of asymmetric nuclear matter within the Brueckner–Hartree–Fock approach

We study the spinodal instabilities of asymmetric nuclear matter at finite temperature within the microscopic Brueckner–Hartree–Fock (BHF) approximation using the realistic Argonne V18 nucleon–nucleon potential plus a three-body force of Urbana type. Our results are compared with those obtained with the Skyrme force SLy230a and the relativistic mean field models NL3 and TW. We find that BHF predicts a larger spinodal region. This result is a direct consequence of the fact that our Brueckner calculation predicts a larger critical temperature and saturation density of symmetric nuclear matter than the Skyrme and relativistic mean field ones. We find that the instability is always dominated by total density fluctuations, in agreement with previous results of other authors. We study also the restoration of the isospin symmetry in the liquid phase, i.e., the so-called isospin distillation or fragmentation effect, finding that its efficiency increases with increasing proton fraction and decreases as temperature and density increase. In general, we find that the Brueckner results are comparable to those obtained with the Skyrme and the relativistic mean field models, although the restoration of isospin symmetry is not so efficient in this case.     

Effect of tensor correlations on Gamow–Teller states in Zr and Pb

The tensor terms of the Skyrme effective interaction are included in the self-consistent Hartree–Fock plus Random Phase Approximation (HF + RPA) model. The Gamow–Teller (GT) strength function of ⁹⁰Zr and ²⁰⁸Pb are calculated with and without the tensor terms. The main peaks are moved downwards by about 2 MeV when including the tensor contribution. About 10% of the non-energy weighted sum rule is shifted to the excitation energy region above 30 MeV by the RPA tensor correlations. The contribution of the tensor terms to the energy weighted sum rule is given analytically, and compared to the outcome of RPA.     

Analytical expressions for partial wave two-body Coulomb transition matrices at ground-state energy

Leaning upon the Fock method of the stereographic projection of the three-dimensional momentum space onto the four-dimensional unit sphere the possibility of the analytical solving of the Lippmann–Schwinger integral equation for the partial wave two-body Coulomb transition matrix at the ground bound state energy has been studied. In this case new expressions for the partial p$p$-, d$d$- and f$f$-wave two-body Coulomb transition matrices have been obtained in the simple analytical form. The developed approach can also be extended to determine analytically the partial wave Coulomb transition matrices at the energies of excited bound states.     

Self-consistent field theory of collisions: Orbital equations with asymptotic sources and self-averaged potentials

The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree–Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model.