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The Hartree-Fock seniority approximation

International Nuclear Information System (INIS)

Gomez, J.M.G.; Prieto, C.

1986-01-01

A new self-consistent method is used to take into account the mean-field and the pairing correlations in nuclei at the same time. We call it the Hartree-Fock seniority approximation, because the long-range and short-range correlations are treated in the frameworks of Hartree-Fock theory and the seniority scheme. The method is developed in detail for a minimum-seniority variational wave function in the coordinate representation for an effective interaction of the Skyrme type. An advantage of the present approach over the Hartree-Fock-Bogoliubov theory is the exact conservation of angular momentum and particle number. Furthermore, the computational effort required in the Hartree-Fock seniority approximation is similar to that ofthe pure Hartree-Fock picture. Some numerical calculations for Ca isotopes are presented. (orig.)
Semiclassical approximation to time-dependent Hartree--Fock theory

International Nuclear Information System (INIS)

Dworzecka, M.; Poggioli, R.

1976-01-01

Working within a time-dependent Hartree-Fock framework, one develops a semiclassical approximation appropriate for large systems. It is demonstrated that the standard semiclassical approach, the Thomas-Fermi approximation, is inconsistent with Hartree-Fock theory when the basic two-body interaction is short-ranged (as in nuclear systems, for example). However, by introducing a simple extension of the Thomas-Fermi approximation, one overcomes this problem. One also discusses the infinite nuclear matter problem and point out that time-dependent Hartree-Fock theory yields collective modes of the zero sound variety instead of ordinary hydrodynamic (first) sound. One thus emphasizes that one should be extremely circumspect when attempting to cast the equations of motion of time-dependent Hartree-Fock theory into a hydrodynamic-like form
Nuclear Hartree-Fock approximation testing and other related approximations

International Nuclear Information System (INIS)

Cohenca, J.M.

1970-01-01

Hartree-Fock, and Tamm-Dancoff approximations are tested for angular momentum of even-even nuclei. Wave functions, energy levels and momenta are comparatively evaluated. Quadripole interactions are studied following the Elliott model. Results are applied to Ne 20 [pt
Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

International Nuclear Information System (INIS)

Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

1983-01-01

The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)
The Hartree-Fock approximation applied to nuclear structure problems

International Nuclear Information System (INIS)

Oliveira, D.R. de.

1972-01-01

The Hartree-Fock indepedent-particle state basis is firstly constructed, whose wave functions are expressed as linear combinations of states of a Known basis. The coefficients of these combinations are reals e from themselves the Hartree-Fock density matrix is defined. The symmetries which characterize the system in study are embedded in these coefficients and in the density matrix. The formalism is applied to the Ne 20 , Si 28 and Ar 36 nuclei whose lowest Hartree-Fock energies are obtained admitting that theirs wave functions having axial symmetry. Once known the Hartree-Fock wave function, states are projected from it with well-defined total angular momentum using the Peierls and Yoccoz method. From these wave functions energy levels of the ground band are calculated as well as the electric quadrupole transition probabilities among these levels. (L.C.) [pt
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

International Nuclear Information System (INIS)

Neese, Frank; Wennmohs, Frank; Hansen, Andreas; Becker, Ute

2009-01-01

In this paper, the possibility is explored to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations. For the Coulomb part the previously introduced Split-RI-J variant (F. Neese, J. Comput. Chem. 24 (2003) 1740) of the well-known 'density fitting' approximation is used. The exchange part is formed by semi-numerical integration techniques that are closely related to Friesner's pioneering pseudo-spectral approach. Our potentially linear scaling realization of this algorithm is called the 'chain-of-spheres exchange' (COSX). A combination of semi-numerical integration and density fitting is also proposed. Both Split-RI-J and COSX scale very well with the highest angular momentum in the basis sets. It is shown that for extended basis sets speed-ups of up to two orders of magnitude compared to traditional implementations can be obtained in this way. Total energies are reproduced with an average error of <0.3 kcal/mol as determined from extended test calculations with various basis sets on a set of 26 molecules with 20-200 atoms and up to 2000 basis functions. Reaction energies agree to within 0.2 kcal/mol (Hartree-Fock) or 0.05 kcal/mol (hybrid DFT) with the canonical values. The COSX algorithm parallelizes with a speedup of 8.6 observed for 10 processes. Minimum energy geometries differ by less than 0.3 pm in the bond distances and 0.5 deg. in the bond angels from their canonical values. These developments enable highly efficient and accurate self-consistent field calculations including nonlocal Hartree-Fock exchange for large molecules. In combination with the RI-MP2 method and large basis sets, second-order many body perturbation energies can be obtained for medium sized molecules with unprecedented efficiency. The algorithms are implemented into the ORCA electronic structure system
Relativistic description of nuclear systems in the Hartree-Fock approximation

International Nuclear Information System (INIS)

Bouyssy, A.; Mathiot, J.F.; Nguyen Van Giai; Marcos, S.

1986-03-01

The structure of infinite nuclear matter and finite nuclei is studied in the framework of the relativistic Hartree-Fock approximation. A particular attention is paid to the contribution of isovector mesons. (π,p). A satisfactory description of binding energies and densities can be obtained for light as well as heavy nuclei. The spin-orbit splittings are well reproduced. Connections with non-relativistic formulations are also discussed
Hartree-Fock-Bogolyubov Calculations

International Nuclear Information System (INIS)

Wolter, H.H.

1970-01-01

The author discusses in which way and to what extent pairing correlations affect the nuclear wave function. He finds that for many nuclei in the pf-shell the Hartree-Fock approximation is not valid. (author)
Relativistic hadrodynamics with field-strength dependent coupling of the scalar fields in Hartree and Hartree-Fock approximation

International Nuclear Information System (INIS)

Lindner, J.

1992-09-01

In this thesis in the framework of our model of the field-strength dependent coupling the properties of infinitely extended, homogeneous, static, spin- and isospin-saturated nuclear matter are studied. Thereby we use the Hartree-Mean-Field and the Hartree-Fock approximation, whereby the influence of the antiparticle states in the Fermi sea is neglected. In chapter 2 the Lagrangian density basing to our model is fixed. Starting from the Walecka model we modify in the Lagrangian density the Linear coupling of the scalar field to the scalar density as follows g S φanti ψψ→g S f(φ) anti ψψ. In chapter 3 we fix three different functions f(φ). For these three cases and for the Walecka model with f(φ)=φ nuclear-matter calculations are performed. In chapter 4 for the Hartree-Fock calculations, but also very especially regarding the molecular-dynamics calculations, the properties of the Dirac spinors in the plane-wave representation are intensively studied. (orig.)
Equivalence of classical spins and Hartree-Fock-Bogoliubov approximation of the Fermionic Anharmonic Oscillator

International Nuclear Information System (INIS)

Thomaz, M.T.; Toledo Piza, A.F.R. de

1994-01-01

We show that the Hartree-Fock-Bogoliubov (alias Gaussian) approximation of the initial condition problem of the Fermionic Anharmonic Oscillator i equivalent to a bosonic Hamiltonian system of two classical spin. (author)
SU(3) versus deformed Hartree-Fock state

International Nuclear Information System (INIS)

Johnson, Calvin W.; Stetcu, Ionel; Draayer, J.P.

2002-01-01

Deformation is fundamental to understanding nuclear structure. We compare two ways to efficiently realize deformation for many-fermion wave functions, the leading SU(3) irreducible representation and the angular-momentum-projected Hartree-Fock state. In the absence of single-particle spin-orbit splitting the two are nearly identical. With realistic forces, however, the difference between the two is nontrivial, with the angular-momentum-projected Hartree-Fock state better approximating an 'exact' wave function calculated in the fully interacting shell model. The difference is driven almost entirely by the single-particle spin-orbit splitting
New algorithm for Hartree-Fock variational equation

International Nuclear Information System (INIS)

Iwasawa, K.; Sakata, F.; Hashimoto, Y.; Terasaki, J.

1994-08-01

Aiming at microscopically understanding the shape-coexistence phenomena, a new algorithm for obtaining many self-consistent Hartree-Fock states is developed. In contrast with the conventional numerical method of solving the constrained Hartree-Fock equation which gives the most energetically favorable state under a given constrained condition, it can find many high-lying Hartree-Fock states as well as many continuous constraint Hartree-Fock solutions by dictating their configurations through some reference state. Numerical calculation is performed by using the Skyrme III. (author)
Hartree-Fock-Bogoliubov approximation for finite systems

International Nuclear Information System (INIS)

Bulgac, A.

1980-08-01

The features of the spectrum of the Hartree-Fock-Bogoliubov equations are examined. Special attention is paid to the asymptotic behaviours of the single quasiparticle wave functions (s.qp.w.fs.), matter density distribution and density of the pair condensate. It is shown that, due to the coupling between hole and particle, the sufficiently deeply bound hole states acquire a width and consequently have to be treated as continuum states. The proper normalization of the s.qp.w.fs. is discussed. (author)
Application of the resonating Hartree-Fock random phase approximation to the Lipkin model

International Nuclear Information System (INIS)

Nishiyama, S.; Ishida, K.; Ido, M.

1996-01-01

We have applied the resonating Hartree-Fock (Res-HF) approximation to the exactly solvable Lipkin model by utilizing a newly developed orbital-optimization algorithm. The Res-HF wave function was superposed by two Slater determinants (S-dets) which give two corresponding local energy minima of monopole ''deformations''. The self-consistent Res-HF calculation gives an excellent ground-state correlation energy. There exist excitations due to small vibrational fluctuations of the orbitals and mixing coefficients around their stationary values. They are described by a new approximation called the resonating Hartree-Fock random phase approximation (Res-HF RPA). Matrices of the second-order variation of the Res-HF energy have the same structures as those of the Res-HF RPA's matrices. The quadratic steepest descent of the Res-HF energy in the orbital optimization is considered to include certainly both effects of RPA-type fluctuations up to higher orders and their mode-mode couplings. It is a very important and interesting task to apply the Res-HF RPA to the Lipkin model with the use of the stationary values and to prove the above argument. It turns out that the Res-HF RPA works far better than the usual HF RPA and the renormalized one. We also show some important features of the Res-HF RPA. (orig.)
Variational derivation of a time-dependent Hartree-Fock Hamiltonian

International Nuclear Information System (INIS)

Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

1979-01-01

The variational derivation of the time-dependent Hartree-Fock equation is reviewed. When norm-violating variations are included, a unique time-dependent Hartree-Fock Hamiltonian, which differs from that customarily used in time-dependent Hartree-Fock analyses, is implied. This variationally ''true'' Hartree-Fock Hamiltonian has the same expectation value as the exact Hamiltonian, equal to the average energy of the system. Since this quantity remains constant under time-dependent Hartree-Fock time evolution, we suggest the label ''constant '' for this form of time-dependent Hartree-Fock theory
Approximate energy correction for particle number summetry breaking in constrained Hartree-Fock plus BCS calculations

International Nuclear Information System (INIS)

Redon, N.; Meyer, J.; Meyer, M.

1989-01-01

An approximate restoration of the particle number symmetry, a la Lipkin-Nogami, is numerically investigated in the context of Constrained Hartree-Fock plus BCS calculations. Its effect is assessed in a variety of physical situations like potential energy landscapes in transitional nuclei, shape isomerism at low spin and fission barriers of actinide nuclei
Hartree-Fock-Bogolubov approximation in the models with general four-fermion interaction

International Nuclear Information System (INIS)

Bogolubov, N.N. Jr.; Soldatov, A.V.

1995-12-01

The foundation of this work was established by the lectures of Prof. N.N. Bogolubov (senior) written in the beginning of 1990. We should like to develop some of his ideas connected with Hartree-Fock-Bogolubov method and to show how this approximation works in connection with general equations for Green's functions with source terms for sufficiently general model Hamiltonian of four-fermion interaction type and how, for example, to get some results of superconductivity theory by means of this method. (author). 5 refs
Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

Directory of Open Access Journals (Sweden)

Thomas Gomez

2018-04-01

Full Text Available Atomic structure of N-electron atoms is often determined by solving the Hartree-Fock equations, which are a set of integro-differential equations. The integral part of the Hartree-Fock equations treats electron exchange, but the Hartree-Fock equations are not often treated as an integro-differential equation. The exchange term is often approximated as an inhomogeneous or an effective potential so that the Hartree-Fock equations become a set of ordinary differential equations (which can be solved using the usual shooting methods. Because the Hartree-Fock equations are an iterative-refinement method, the inhomogeneous term relies on the previous guess of the wavefunction. In addition, there are numerical complications associated with solving inhomogeneous differential equations. This work uses matrix methods to solve the Hartree-Fock equations as an integro-differential equation. It is well known that a derivative operator can be expressed as a matrix made of finite-difference coefficients; energy eigenvalues and eigenvectors can be obtained by using linear-algebra packages. The integral (exchange part of the Hartree-Fock equation can be approximated as a sum and written as a matrix. The Hartree-Fock equations can be solved as a matrix that is the sum of the differential and integral matrices. We compare calculations using this method against experiment and standard atomic structure calculations. This matrix method can also be used to solve for free-electron wavefunctions, thus improving how the atoms and free electrons interact. This technique is important for spectral line broadening in two ways: it improves the atomic structure calculations, and it improves the motion of the plasma electrons that collide with the atom.
The total Hartree-Fock energy-eigenvalue sum relationship in atoms

International Nuclear Information System (INIS)

Sen, K.D.

1979-01-01

Using the well known relationships for the isoelectronic changes in the total Hartree-Fock energy, nucleus-electron attraction energy and electron-electron repulsion energy in atoms a simple polynomial expansion in Z is obtained for the sum of the eigenvalues which can be used to calculate the total Hartree-Fock energy. Numerical results are presented for 2-10 electron series to show that the present relationship is a better approximation than the other available energy-eigenvalue relationships. (author)
Physically asymptotic Hartree-Fock stationary-phase approximant to the many-body S-matrix

International Nuclear Information System (INIS)

Griffin, J.J.; Dworzecka, M.

1982-01-01

The Asymptotic Hartree-Fock Approximant replaces the physically non-asymptotic (and dynamically nontrivial) external translation of the FISP result with the asymptotic and dynamically trivial translational evolution of Dirac-TDHF by adding an explicit restriction upon the acceptable channel states. It is therefore preferable under the principle of commensurability, which judges the expected output of physical descriptions in terms of the physical assumptions they incorporate. Further insight into the relationship between the TDSHF and FISP methods will reward careful comparison of the respective expressions, in specific cases

On particle emission in the time-dependent Hartree-Fock approximation

International Nuclear Information System (INIS)

Maedler, P.

1984-01-01

Investigations of fast particle emission in the time-dependent Hartree-Fock mean-field approximation (TDHF) have been performed for one-dimensional slab collisions. For a fixed target mass number and incident velocity the total yields of PEP exhibit pronounced srtructures as a function of the pro ectile mass number, which strongly correcate with the binding energy of the last nucleon in the projectnle. This is in explicit disagreement with experiment. The conclusion has been drawn that the Fermi-jet mechanism cannot be responsible for most of the fast particles observed in experiment, even if quantum diffraction is taken into account (as in TDHF). After PEP emission large amplitude density oscillations, which are the only possible modes in the slab geometry, are found to be damped by further particle emission
Hartree--Fock density matrix equation

International Nuclear Information System (INIS)

Cohen, L.; Frishberg, C.

1976-01-01

An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does
Hartree-Fock theory for the equilibrium shape of light nuclei; Theorie Hartree-Fock de la forme d'equilibre des noyaux legers

Energy Technology Data Exchange (ETDEWEB)

Ripka, G [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

1968-09-01

Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les fonctions d'onde SU3 de J
Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region

International Nuclear Information System (INIS)

Horibata, Takatoshi; Onishi, Naoki.

1982-01-01

The stability condition of the cranked Hartree-Fock-Bogoliubov field is examined explicitly by solving the eigenvalue equation for the second order variation of the energy, which is reduced to an algebraic equation through a coupled dispersion formula. We confirm that the Hartree-Fock-Bogoliubov field is unstable in the backbending region of an irregular rotational band, even though the frequency of the softest random phase approximation mode always has a positive value. We investigate properties of the softest mode in detail. (author)
Application of an effective gauge-invariant model to nuclear matter in the relativistic Hartree-Fock approximation

Energy Technology Data Exchange (ETDEWEB)

Bernardos, P. [Universidad de Cantabria, Departamento de Matematica Aplicada y Ciencias de la Computacion, 39005, Santander (Spain); Fomenko, V.N. [St Petersburg University for Railway Engineering, Department of Mathematics, 190031, St Petersburg (Russian Federation); Marcos, S.; Niembro, R. [Universidad de Cantabria, Departamento de Fisica Moderna, 39005, Santander (Spain); Lopez-Quelle, M. [Universidad de Cantabria, Departamento de Fisica Aplicada, 39005, Santander (Spain); Savushkin, L.N. [St Petersburg University for Telecommunications, Department of Physics, 191186, St Petersburg (Russian Federation)

2001-02-01

An effective nuclear model describing {omega}-, {rho}- and axial-mesons as gauge fields is applied to nuclear matter in the relativistic Hartree-Fock approximation. The isoscalar two-pion exchange is simulated by a scalar field s similar to that used in the conventional relativistic mean-field approach. Two more scalar fields are essential ingredients of the present treatment: the {sigma}-field, the chiral partner of the pion, and the {sigma}-field, the Higgs field for the {omega}-meson. Two versions of the model are used depending on whether the {sigma}-field is considered as a dynamical variable or 'frozen', by taking its mass as infinite. The model contains four free parameters in the first case and three in the second one which are fitted to the nuclear matter saturation conditions. The nucleon and meson effective masses, compressibility modulus and symmetry energy are calculated. The results prove the reliability of the Dirac-Hartree-Fock approach within the linear realization of the chiral symmetry. (author)
Time-dependent--S-matrix Hartree-Fock theory of complex reactions

International Nuclear Information System (INIS)

Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.

1980-01-01

Some limitations of the conventional time-dependent Hartree-Fock method for describing complex reactions are noted, and one particular ubiquitous defect is discussed in detail: the post-breakup spurious cross channel correlations which arise whenever several asymptotic reaction channels must be simultaneously described by a single determinant. A reformulated time-dependent--S-matrix Hartree-Fock theory is proposed, which obviates this difficulty. Axiomatic requirements minimal to assure that the time-dependent--S-matrix Hartree-Fock theory represents an unambiguous and physically interpretable asymptotic reaction theory are utilized to prescribe conditions upon the definition of acceptable asymptotic channels. That definition, in turn, defines the physical range of the time-dependent--S-matrix Hartree-Fock theory to encompass the collisions of mathematically well-defined ''time-dependent Hartree-Fock droplets.'' The physical properties of these objects then circumscribe the content of the Hartree-Fock single determinantal description. If their periodic vibrations occur for continuous ranges of energy then the resulting ''classical'' time-dependent Hartree-Fock droplets are seen to be intrinsically dissipative, and the single determinantal description of their collisions reduces to a ''trajectory'' theory which can describe the masses and relative motions of the fragments but can provide no information about specific asymptotic excited states beyond their constants of motion, or the average properties of the limit, if it exists, of their equilibrization process. If, on the other hand, the periodic vibrations of the time-dependent Hartree-Fock droplets are discrete in energy, then the time-dependent--S-matrix Hartree-Fock theory can describe asymptotically the time-average properties of the whole spectrum of such periodic vibrations
Hartree-Fock theory for the equilibrium shape of light nuclei; Theorie Hartree-Fock de la forme d'equilibre des noyaux legers

Energy Technology Data Exchange (ETDEWEB)

Ripka, G. [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires

1968-09-01

Most of the content of this thesis is published in english in Advances In Nuclear Physics, Vol. 1 (Editors: Baranger and Vogt - Plenum Press). The Hartree- Fock equations are derived. The expansions of the orbits and the possible symmetries of the Hartree-Fock field are discussed. Wavefunctions of even-even N = Z nuclei are given for 12 {<=} A {<=} 40. The role of the monopole, quadrupole and exchange components of the force are discussed. The multiplicity of the solutions and the effect of the spin-orbit interaction are discussed. Exact angular momentum projection is used to generate rotational bands. The validity of the adiabatic rotational model in light nuclei is discussed. Hartree-Fock calculations are extended to include major-shell mixing in order to obtain quadrupole deformations without the use of effective charge. The incompressibility, of nuclei is discussed and the compatibility between the Hartree-Fock solutions, the Mottelson model of quadrupole deformations and the SU3 states of J.P. Elliott and M. Moshinsky is established. (author) [French] La theorie de Hartree-Fock est appliquee au calcul des fonctions d'onde des noyaux legers deformes. Les equations de Hartree-Fock, les symetries permises et le choix du developpement des orbites sont discutes. Les fonctions d'onde des noyaux pair-pairs N = Z (12 {<=} A {<=} 40) sont tabulees. Les contributions des composantes monopolaires et quadrupolaires ainsi que des termes d'echange de la force nucleon-nucleon sont discutees. La methode de projection de moment cinetique est utilisee pour engendrer les bandes de rotation. La validite du modele rotationnel adiabatique est discutee. Les calculs de Hartree-Fock qui tiennent compte du melange de plusieurs couches majeures dans chaque orbite sont appliques au calcul des deformations quadrupolaires sans l'utilisation de charge effective. L'incompressibilite des noyaux et la compatibilite des fonctions d'onde de Hartree- Fock avec les
Multiconfiguration Hartree-Fock calculations for complex atoms

International Nuclear Information System (INIS)

Fischer, C.F.

1984-01-01

The Hartree-Fock method has become a standard in atomic structure theory. Simpler methods are often compared with it when accessing their reliability or worth and the notion of correlation, which intuitively may be thought of as the correction needed to account for the fact that electrons do not move independently in a central field, is defined with respect to the Hartree-Fock method rather than some other independent-particle model. In fact, in an earlier article in this series, Fricke (Progress in Atomic Spectroscopy, Part A, Plenum Press (1978)), states, ''The so-called HF method is the basis of all good atomic calculations.'' In some sense, the Hartree-Fock method is the best method. The author briefly reviews its properties here. 67 references, 2 figures
Projection after variation in the finite-temperature Hartree-Fock-Bogoliubov approximation

Science.gov (United States)

Fanto, P.

2017-11-01

The finite-temperature Hartree-Fock-Bogoliubov (HFB) approximation often breaks symmetries of the underlying many-body Hamiltonian. Restricting the calculation of the HFB partition function to a subspace with good quantum numbers through projection after variation restores some of the correlations lost in breaking these symmetries, although effects of the broken symmetries such as sharp kinks at phase transitions remain. However, the most general projection after variation formula in the finite-temperature HFB approximation is limited by a sign ambiguity. Here, I extend the Pfaffian formula for the many-body traces of HFB density operators introduced by Robledo [L. M. Robledo, Phys. Rev. C. 79, 021302(R) (2009), 10.1103/PhysRevC.79.021302] to eliminate this sign ambiguity and evaluate the more complicated many-body traces required in projection after variation in the most general HFB case. The method is validated through a proof-of-principle calculation of the particle-number-projected HFB thermal energy in a simple model.
The Hartree-Fock approximation for s-d shell even-even nuclei with N different of Z

International Nuclear Information System (INIS)

Oliveira, P.C. de.

1981-02-01

Using the Hartree-Fock approximation method for 22 Ne, 26 Mg and 30 Si nuclei with different kinds of two-body interactions, the electric quadrupole moments and projected energy levels, of angular momentum J=0,2,4,6..., are determined. The Peierls-Yoccoz projection m ethod is used to determine the wave function with well-defined angular momentum. A comparison is made, with the experimental results and the ones obtained by other authors. (Author) [pt
Derivative discontinuity with localized Hartree-Fock potential

Energy Technology Data Exchange (ETDEWEB)

Nazarov, V. U. [Research Center for Applied Sciences, Academia Sinica, Taipei 11529, Taiwan (China); Vignale, G. [Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)

2015-08-14

The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct −1/r asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a “direct-energy” property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities c{sub ↑} and c{sub ↓} of the spin-components of the potential at integer particle numbers N{sub ↑} and N{sub ↓} satisfy the condition c{sub ↑}N{sub ↑} + c{sub ↓}N{sub ↓} = 0. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.
Energy Levels and B(E2) transition rates in the Hartree-Fock approximation with the Skyrme force

International Nuclear Information System (INIS)

Oliveira, D.R. de; Mizrahi, S.S.

1976-11-01

The Hartree-Fock approximation with the Skyrme force is applied to the A = 4n type of nuclei in the s-d shell. Energy levels and electric quadrupole transition probabilities within the ground states band are calculated from the projected states of good angular momentum. Strong approximations are made but the results concerning the spectra are better than those obtained with more sophisticated density independent two-body interactions. The transition rates are less sensitive to the interaction, as previously verified
Damping of monopole vibrations in time dependent Hartree-Fock theory

International Nuclear Information System (INIS)

Vautherin, D.; Stringari, S.

1979-01-01

Monopole vibrations in oxygen-16 and calcium-40 have been investigated in time-dependent Hartree-Fock theory. The characteristic damping time obtained is tau approximately 1.5x10 -22 sec. This value is in good agreement with the width of the monopole mode calculated in the random phase approximation
Stability of the Hartree-Fock model with temperature

OpenAIRE

Dolbeault, Jean; Felmer, Patricio; Lewin, Mathieu

2008-01-01

This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced from the variational approach.
Time-dependent Hartree-Fock dynamics and phase transition in Lipkin-Meshkov-Glick model

International Nuclear Information System (INIS)

Kan, K.; Lichtner, P.C.; Dworzecka, M.; Griffin, J.J.

1980-01-01

The time-dependent Hartree-Fock solutions of the two-level Lipkin-Meshkov-Glick model are studied by transforming the time-dependent Hartree-Fock equations into Hamilton's canonical form and analyzing the qualitative structure of the Hartree-Fock energy surface in the phase space. It is shown that as the interaction strength increases these time-dependent Hartree-Fock solutions undergo a qualitative change associated with the ground state phase transition previously studied in terms of coherent states. For two-body interactions stronger than the critical value, two types of time-dependent Hartree-Fock solutions (the ''librations'' and ''rotations'' in Hamilton's mechanics) exist simultaneously, while for weaker interactions only the rotations persist. It is also shown that the coherent states with the maximum total pseudospin value are determinants, so that time-dependent Hartree-Fock analysis is equivalent to the coherent state method
Hartree-Fock states in the thermodynamic limit

International Nuclear Information System (INIS)

Aguilera-Navarro, V.C.; Llano, M. de; Peltier, S.; Plastino, A.

1976-01-01

Two infinite families of two-parameter generalized Overhauser orbitals are introduced and shown to explicitly satisfy, for occupied states, the self-consistent Hartree-Fock equations in the thermodynamic limit. For an attractive delta interaction, they give lower Hartree-Fock energy than the usual plane-wave solutions, even for relatively weak coupling and/or low density. The limiting members (possessing an infinite number of harmonics) of both families appear to tend to a 'classical static lattice' state. The related density profiles and energy expressions are calculated as functions of the two new parameters. A direct-variation with respect to these parameters was done numerically and results are presented graphically. (Author) [pt
Hartree--Fock time-dependent problem

Energy Technology Data Exchange (ETDEWEB)

Bove, A; Fano, G [Bologna Univ. (Italy). Istituto di Fisica; Istituto Nazionale di Fisica Nucleare, Bologna (Italy)); Da Prato, G [Rome Univ. (Italy). Istituto di Matematica

1976-06-01

A previous result is generalized. An existence and uniqueness theorem is proved for the Hartree--Fock time-dependent problem in the case of a finite Fermi system interacting via a two body potential which is supposed to be dominated by the kinetic energy part of the one-particle Hamiltonian.
Testing the multi-configuration time-dependent Hartree-Fock method

International Nuclear Information System (INIS)

Zanghellini, Juergen; Kitzler, Markus; Brabec, Thomas; Scrinzi, Armin

2004-01-01

We test the multi-configuration time-dependent Hartree-Fock method as a new approach towards the numerical calculation of dynamical processes in multi-electron systems using the harmonic quantum dot and one-dimensional helium in strong laser pulses as models. We find rapid convergence for quantities such as ground-state population, correlation coefficient and single ionization towards the exact results. The method converges, where the time-dependent Hartree-Fock method fails qualitatively
Generalized Hartree-Fock method for electron-atom scattering

International Nuclear Information System (INIS)

Rosenberg, L.

1997-01-01

In the widely used Hartree-Fock procedure for atomic structure calculations, trial functions in the form of linear combinations of Slater determinants are constructed and the Rayleigh-Ritz minimum principle is applied to determine the best in that class. A generalization of this approach, applicable to low-energy electron-atom scattering, is developed here. The method is based on a unique decomposition of the scattering wave function into open- and closed-channel components, so chosen that an approximation to the closed-channel component may be obtained by adopting it as a trial function in a minimum principle, whose rigor can be maintained even when the target wave functions are imprecisely known. Given a closed-channel trial function, the full scattering function may be determined from the solution of an effective one-body Schroedinger equation. Alternatively, in a generalized Hartree-Fock approach, the minimum principle leads to coupled integrodifferential equations to be satisfied by the basis functions appearing in a Slater-determinant representation of the closed-channel wave function; it also provides a procedure for optimizing the choice of nonlinear parameters in a variational determination of these basis functions. Inclusion of additional Slater determinants in the closed-channel trial function allows for systematic improvement of that function, as well as the calculated scattering parameters, with the possibility of spurious singularities avoided. Electron-electron correlations can be important in accounting for long-range forces and resonances. These correlation effects can be included explicitly by suitable choice of one component of the closed-channel wave function; the remaining component may then be determined by the generalized Hartree-Fock procedure. As a simple test, the method is applied to s-wave scattering of positrons by hydrogen. copyright 1997 The American Physical Society
The role of the form factor and short-range correlation in the relativistic Hartree-Fock model for nuclear matter

Science.gov (United States)

Hu, J.; Toki, H.; Wen, W.; Shen, H.

2010-03-01

The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size ( Λ ˜ 1.0 -2.0GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ -meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ -meson energies in the relativistic Hartree-Fock approximation for nuclear matter.

Functionals Hartree-Fock equations in the Schrodinger representation of quantum field theory

International Nuclear Information System (INIS)

Gamboa, J.

1989-08-01

Hartree-Fock equations for a scalar field theory in the Schrodinger representation are derived. It is shown that renormalization of the total energy in the functional Schrodinger equation is enterely contained in the eigenvalues of the Hartree-Fock hamiltonian. (A.C.A.S.) [pt
The role of the form factor and short-range correlation in the relativistic Hartree-Fock model for nuclear matter

International Nuclear Information System (INIS)

Hu, J.; Toki, H.; Wen, W.; Shen, H.

2010-01-01

The role of the form factor and short-range correlation in nuclear matter is studied within the relativistic Hartree-Fock approximation. We take, first, the mean-field approximation for meson fields and obtain the fluctuation terms of mesons to be used for the Fock energies. We introduce form factors in the meson-nucleon coupling vertices to take into account the finite-size effect of the nucleon. We use further the unitary correlation operator method for the treatment of the short-range correlation. The form factors of the size (Λ∝1.0 -2.0 GeV) of the nucleon-nucleon interaction cut down largely the contribution of the ρ-meson in the Fock term. The short-range correlation effect is not large but has a significant effect on the pion and ρ-meson energies in the relativistic Hartree-Fock approximation for nuclear matter. (orig.)
Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock

International Nuclear Information System (INIS)

Henderson, Thomas M.; Scuseria, Gustavo E.

2013-01-01

The accurate and efficient description of strong electronic correlations remains an important objective in electronic structure theory. Projected Hartree-Fock theory, where symmetries of the Hamiltonian are deliberately broken and projectively restored, all with a mean-field computational scaling, shows considerable promise in this regard. However, the method is neither size extensive nor size consistent; in other words, the correlation energy per particle beyond broken-symmetry mean field vanishes in the thermodynamic limit, and the dissociation limit of a molecule is not the sum of the fragment energies. These two problems are closely related. Recently, Neuscamman [Phys. Rev. Lett. 109, 203001 (2012)] has proposed a method to cure the lack of size consistency in the context of the antisymmetrized geminal power wave function (equivalent to number-projected Hartree-Fock-Bogoliubov) by using a Jastrow-type correlator in Hilbert space. Here, we apply the basic idea in the context of projected Hartree-Fock theory, linearizing the correlator for computational simplicity but extending it to include spin fluctuations. Results are presented for the Hubbard Hamiltonian and for some simple molecular systems
Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

Energy Technology Data Exchange (ETDEWEB)

Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

2016-04-21

An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.
Microscopic descriptions of the superdeformed bands in the region A 190: Bohr and Routhian Hamiltonians in the Hartree-Fock-Bogolyubov approximation

International Nuclear Information System (INIS)

Libert, J.; Girod, M.; Delaroche, J-P.; Berger, J-F.; Romain, P.; Peru, S.

1997-01-01

The superdeformed bands of the nuclei in the region A = 190 were described by two microscopic approaches using Gogny D1 finite range interaction. The first one consists in building a Bohr Hamiltonian in the framework of Gauss overlap approximation (GOA) of the generator-coordinate method, starting from Hartree-Fock-Bogolyubov solutions under quadrupole constraints. This collective Hamiltonian microscopically determined for five quadrupolar variables is then diagonalized by a projection method on a collective based adapted to the large variety of the deformations to be considered. A special attention was given to the precise definition of the under-barrier collective wavefunctions (for which an original method of solving the collective Schroedinger equation was developed) in order to described correctly the lifetime of the shape isomeric states. The other approach, that of Routhian is based also on the Hartree-Fock-Bogolyubov approximation. The calculations are carried out with and without restoring the broken symmetry associated to the particle numbers (as given by Lipkin-Nogami). The results (excitation energies, moments of inertia, etc...) of the two calculation methods are compared with most recent experimental data. The existence of the superdeformed bands corresponding to vibrational excitations similar to those appearing in β and γ bands is proposed
Parallel scalability of Hartree-Fock calculations

Science.gov (United States)

Chow, Edmond; Liu, Xing; Smelyanskiy, Mikhail; Hammond, Jeff R.

2015-03-01

Quantum chemistry is increasingly performed using large cluster computers consisting of multiple interconnected nodes. For a fixed molecular problem, the efficiency of a calculation usually decreases as more nodes are used, due to the cost of communication between the nodes. This paper empirically investigates the parallel scalability of Hartree-Fock calculations. The construction of the Fock matrix and the density matrix calculation are analyzed separately. For the former, we use a parallelization of Fock matrix construction based on a static partitioning of work followed by a work stealing phase. For the latter, we use density matrix purification from the linear scaling methods literature, but without using sparsity. When using large numbers of nodes for moderately sized problems, density matrix computations are network-bandwidth bound, making purification methods potentially faster than eigendecomposition methods.
Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

Science.gov (United States)

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.
Excess Charge for Pseudo-relativistic Atoms in Hartree-Fock Theory

DEFF Research Database (Denmark)

Dall'Acqua, Anna; Solovej, Jan Philip

2010-01-01

We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded.......We prove within the Hartree-Fock theory of pseudo-relativistic atoms that the maximal negative ionization charge and the ionization energy of an atom remain bounded independently of the nuclear charge $Z$ and the fine structure constant $\\alpha$ as long as $Z\\alpha$ is bounded....
Semiclassical expansions of the nuclear relativistic Hartree-Fock theory

International Nuclear Information System (INIS)

Weigel, M.K.; Haddad, S.

1991-01-01

Semiclassical expansions for Green functions, self-energy, phase-space density and density are given and discussed. The many-body problem was treated in the relativistic Hartree-Fock approximation with a Lagrangian with a standard OBE potential structure including the possibility of space-dependent couplings. The expansions are obtained by formulating the many-body problem in the mixed position-momentum (Wigner) representation and application of the (h/2π)-Wigner-Kirkwood expansion scheme. The resulting self-consistency problems for the zeroth and second order are formulated in three versions. (author)
Extension of Hartree-Fock theory including tensor correlation in nuclear matter

Science.gov (United States)

Hu, Jinniu; Toki, Hiroshi; Ogawa, Yoko

2013-10-01

We study the properties of nuclear matter in the extension of Hartree-Fock theory including tensor correlation using a realistic nucleon-nucleon (NN) interaction. The nuclear wave function consists of the Hartree-Fock and two-particle-two-hole (2p-2h) states, following the concept of the tensor-optimized shell model (TOSM) for light nuclei. The short range repulsion and strong tensor force of realistic NN interaction provide high momentum components, which are taken into account in a many-body framework by introducing 2p-2h states. Single particle states are determined by the variational principle of the total energy with respect to 2p-2h amplitudes and Hartree-Fock (HF) single-particle states. The resulting differential equation is almost identical with that of Brueckner-Hartree-Fock (BHF) theory by taking two-body scattering terms only. We calculate the equation of state (EOS) of nuclear matter in this framework with the Bonn potential as a realistic NN interaction. We found similar results to BHF theory with slightly repulsive effects in the total energy. The relativistic effect is discussed for the EOSs of nuclear matter in both non-relativistic and relativistic frameworks. The momentum distribution has large components at high momenta due to 2p-2h excitations. We also obtain the EOSs of pure neutron matter, where the tensor effect is small in the iso-vector channel.
Theories of the nuclear ground state beyond Hartree-Fock

International Nuclear Information System (INIS)

Gogny, D.

1979-01-01

Intensive efforts have been invested toward defining a microscopic approach, simple enough to render feasible systematic calculations of nuclear structure and of the some time sufficiently rich in information as to serve for updating traditional microscopic approaches to the collective excitations. Our starting point is the mean field approximation with density dependent effective forces. To describe the collective excitations we use the two well known extensions based on the H.F. theory namely the random phase approximation and the adiabatic approximation to the time dependent Hartree-Fock theory. The purpose of this paper is to show what sort of calculations can be effectively carried out in the frame of such fully self consistent approaches. (KBE) 891 KBE/KBE 892 ARA
Dynamic and static correlation functions in the inhomogeneous Hartree-Fock-state approach with random-phase-approximation fluctuations

International Nuclear Information System (INIS)

Lorenzana, J.; Grynberg, M.D.; Yu, L.; Yonemitsu, K.; Bishop, A.R.

1992-11-01

The ground state energy, and static and dynamic correlation functions are investigated in the inhomogeneous Hartree-Fock (HF) plus random phase approximation (RPA) approach applied to a one-dimensional spinless fermion model showing self-trapped doping states at the mean field level. Results are compared with homogeneous HF and exact diagonalization. RPA fluctuations added to the generally inhomogeneous HF ground state allows the computation of dynamical correlation functions that compare well with exact diagonalization results. The RPA correction to the ground state energy agrees well with the exact results at strong and weak coupling limits. We also compare it with a related quasi-boson approach. The instability towards self-trapped behaviour is signaled by a RPA mode with frequency approaching zero. (author). 21 refs, 10 figs
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

Science.gov (United States)

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.
Constant resolution of time-dependent Hartree--Fock phase ambiguity

International Nuclear Information System (INIS)

Lichtner, P.C.; Griffin, J.J.; Schultheis, H.; Schultheis, R.; Volkov, A.B.

1978-01-01

The customary time-dependent Hartree--Fock problem is shown to be ambiguous up to an arbitrary function of time additive to H/sub HF/, and, consequently, up to an arbitrary time-dependent phase for the solution, PHI(t). The ''constant'' (H)'' phase is proposed as the best resolution of this ambiguity. It leads to the following attractive features: (a) the time-dependent Hartree--Fock (TDHF) Hamiltonian, H/sub HF/, becomes a quantity whose expectation value is equal to the average energy and, hence, constant in time; (b) eigenstates described exactly by determinants, have time-dependent Hartree--Fock solutions identical with the exact time-dependent solutions; (c) among all possible TDHF solutions this choice minimizes the norm of the quantity (H--i dirac constant delta/delta t) operating on the ket PHI, and guarantees optimal time evolution over an infinitesimal period; (d) this choice corresponds both to the stationary value of the absolute difference between (H) and (i dirac constant delta/delta t) and simultaneously to its absolute minimal value with respect to choice of the time-dependent phase. The source of the ambiguity is discussed. It lies in the time-dependent generalization of the freedom to transform unitarily among the single-particle states of a determinant at the (physically irrelevant for stationary states) cost of altering only a factor of unit magnitude
A constrained Hartree-Fock-Bogoliubov equation derived from the double variational method

International Nuclear Information System (INIS)

Onishi, Naoki; Horibata, Takatoshi.

1980-01-01

The double variational method is applied to the intrinsic state of the generalized BCS wave function. A constrained Hartree-Fock-Bogoliubov equation is derived explicitly in the form of an eigenvalue equation. A method of obtaining approximate overlap and energy overlap integrals is proposed. This will help development of numerical calculations of the angular momentum projection method, especially for general intrinsic wave functions without any symmetry restrictions. (author)
Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.

Science.gov (United States)

Nascimento, Daniel R; DePrince, A Eugene

2018-05-08

The Hartree-Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys. Rev. A 2014 , 89 , 010502(R) ]. This formulation of the problem transfers the nonconvexity of the Hartree-Fock energy functional to the rank constraint on the two-body RDM. We consider an equivalent optimization over the space of positive semidefinite one-electron RDMs (1-RDMs) that retains the nonconvexity of the Hartree-Fock energy expression. The optimized 1-RDM satisfies ensemble N-representability conditions, and ensemble spin-state conditions may be imposed as well. The spin-state conditions place additional linear and nonlinear constraints on the 1-RDM. We apply this RDM-based approach to several molecular systems and explore its spatial (point group) and spin ( Ŝ 2 and Ŝ 3 ) symmetry breaking properties. When imposing Ŝ 2 and Ŝ 3 symmetry but relaxing point group symmetry, the procedure often locates spatial-symmetry-broken solutions that are difficult to identify using standard algorithms. For example, the RDM-based approach yields a smooth, spatial-symmetry-broken potential energy curve for the well-known Be-H 2 insertion pathway. We also demonstrate numerically that, upon relaxation of Ŝ 2 and Ŝ 3 symmetry constraints, the RDM-based approach is equivalent to real-valued generalized Hartree-Fock theory.
An adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

International Nuclear Information System (INIS)

Baranger, M.; Veneroni, M.

1977-11-01

It is shown how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and one starts from the time-dependent Hartree-Fock equation. To this, the adiabatic approximation is added, and the energy in powers of an adiabatic parameter is expanded, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The adiabatic equations of motion are derived in different ways and their analogy with classical mechanics is stressed. The role of the adiabatic hypothesis and its range of validity, are analyzed in detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given and the moment of inertia under rotation is that of Thouless and Valatin
Hartree-Fock (HF) method and density functional theory calculations of Methanol to Gasoline (MTG) reaction

International Nuclear Information System (INIS)

Seddigi, Z.S.

2004-01-01

We found interesting results regarding some thermodynamical parameters (Delta H, Delta G and Delta S of the MTG Reaction and FTIR Spectra of methanol and dimethylether, using the Hartree-Fock method and Density Functional Theory (DFT) calculations at different computational levels. It is the aim of this paper to highlight these results. The GAUSSIAN 98 program was used to carry out the LCAO-MO-SCF calculations at the following levels: RHF/3-21g, RHF/6-31g and DFT/B3LYP/d95**. Calculations at the restricted Hartree-Fock levels (FHR/3-22 g and RHF/6-31g) were performed since they are expensive as other levels (DFT/B3LYP/d95**. In case of the HF method, working with larger basis set (6-31g) has improved the values slightly, which is as expected. We have noticed that performing calculations at higher levels (DFT/B3LY/D95**) than the Hartree-Fock method does not dramatically improve the situation. Indeed RHF is a reasonable approximation for many single gas phase molecular calculations. HF calculations at relatively small basis sets are adequate. The theoretical vibrational spectra of both methanol and dimethylether were compared with experimental results. (author)
Hartree-Fock calculations of nuclear masses

International Nuclear Information System (INIS)

Quentin, P.

1976-01-01

Hartree-Fock calculations pertaining to the determination of nuclear binding energies throughout the whole chart of nuclides are reviewed. Such an approach is compared with other methods. Main techniques in use are shortly presented. Advantages and drawbacks of these calculations are also discussed with a special emphasis on the extrapolation towards nuclei far from the stability valley. Finally, a discussion of some selected results from light to superheavy nuclei, is given [fr
Microscopic descriptions of the superdeformed bands in the region A 190: Bohr and Routhian Hamiltonians in the Hartree-Fock-Bogolyubov approximation; Descriptions microscopiques des bandes superdeformees dans la region A 190: Hamiltonien de Bohr et Routhian a l`approximation de Hartee-Fock-Bogolyubov

Energy Technology Data Exchange (ETDEWEB)

Libert, J. [Centre d`Etudes Nucleaires, Bordeaux-1 Univ., 33 Gradignan (France); Girod, M.; Delaroche, J-P.; Berger, J-F.; Romain, P.; Peru, S. [CEA Centre d`Etudes de Bruyeres-le-Chatel, 91 (France)

1997-06-01

The superdeformed bands of the nuclei in the region A = 190 were described by two microscopic approaches using Gogny D1 finite range interaction. The first one consists in building a Bohr Hamiltonian in the framework of Gauss overlap approximation (GOA) of the generator-coordinate method, starting from Hartree-Fock-Bogolyubov solutions under quadrupole constraints. This collective Hamiltonian microscopically determined for five quadrupolar variables is then diagonalized by a projection method on a collective based adapted to the large variety of the deformations to be considered. A special attention was given to the precise definition of the under-barrier collective wavefunctions (for which an original method of solving the collective Schroedinger equation was developed) in order to described correctly the lifetime of the shape isomeric states. The other approach, that of Routhian is based also on the Hartree-Fock-Bogolyubov approximation. The calculations are carried out with and without restoring the broken symmetry associated to the particle numbers (as given by Lipkin-Nogami). The results (excitation energies, moments of inertia, etc...) of the two calculation methods are compared with most recent experimental data. The existence of the superdeformed bands corresponding to vibrational excitations similar to those appearing in {beta} and {gamma} bands is proposed

A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

Science.gov (United States)

Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

2014-02-01

In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.
How good are Hartree-Fock charge densities

International Nuclear Information System (INIS)

Campi, X.

1975-01-01

The principle characteristics of Hartree-Fock charge densities (mean square radius, surface thickness, quantum fluctuation) calculated using different effective interactions are discussed in terms of their nuclear matter properties (Fermi momentum, effective mass, incompressibility). A comparison with the experimental charge distributions is made. Differences between the charge densities of neighbouring nuclei (isotope and isotone shifts) are also considered and the main factors governing these effects are discussed [fr
Density-dependent Hartree-Fock response functions in quasi-elastic electron scattering on 12C and related sum rules

International Nuclear Information System (INIS)

Kohno, M.

1983-01-01

We report fully consistent calculations of the longitudinal and transverse response functions of the inclusive quasi-elastic electron scattering on 12 C in the Hartree-Fock approximation. The distorted wave for the outgoing nucleon is constructed from the same non-local Hartree-Fock field as in the ground-state description. Thus the orthogonality and Pauli principle requirements are naturally satisfied. The theoretical prediction, based on the standard density-dependent effective interaction (GO force), shows a good correspondence to the experimental data. Since the calculated response functions automatically satisfy the relevant sum rule, this work illuminates the well-known puzzle concerning the longitudinal part, which remains to be solved. We study the energy-weighted sum rules and discuss effects beyond the mean-field approximation. Meson-exchange-current contributions to the transverse response function are also estimated and found to be small due to cancellations among them. (orig.)
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case

KAUST Repository

Hajaiej, Hichem

2014-03-01

In [Setting and analysis of the multi-configuration time-dependent Hartree-Fock equations, Arch. Ration. Mech. Anal. 198 (2010) 273-330] the third author has studied in collaboration with Bardos, Catto and Mauser the nonrelativistic multiconfiguration time-dependent Hartree-Fock system of equations arising in the modeling of molecular dynamics. In this paper, we extend the previous work to the case of pseudorelativistic atoms. We show the existence and the uniqueness of global-in-time solution to the underlying system under technical assumptions on the energy of the initial data and the charge of the nucleus. Moreover, we prove that the result can be extended to the case of neutron stars when the number of electrons is less than a critical number N cr. © 2014 World Scientific Publishing Company.
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

International Nuclear Information System (INIS)

Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K

2013-01-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Time-Dependent Hartree-Fock Approach to Nuclear Pasta at Finite Temperature

Science.gov (United States)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2013-03-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature.
Hartree-Fock-Bogoliubov model: a theoretical and numerical perspective

International Nuclear Information System (INIS)

Paul, S.

2012-01-01

This work is devoted to the theoretical and numerical study of Hartree-Fock-Bogoliubov (HFB) theory for attractive quantum systems, which is one of the main methods in nuclear physics. We first present the model and its main properties, and then explain how to get numerical solutions. We prove some convergence results, in particular for the simple fixed point algorithm (sometimes called Roothaan). We show that it converges, or oscillates between two states, none of them being a solution. This generalizes to the HFB case previous results of Cances and Le Bris for the simpler Hartree-Fock model in the repulsive case. Following these authors, we also propose a relaxed constraint algorithm for which convergence is guaranteed. In the last part of the thesis, we illustrate the behavior of these algorithms by some numerical experiments. We first consider a system where the particles only interact through the Newton potential. Our numerical results show that the pairing matrix never vanishes, a fact that has not yet been proved rigorously. We then study a very simplified model for protons and neutrons in a nucleus. (author)
The time dependent Hartree-Fock-theory for collective nuclear motions

International Nuclear Information System (INIS)

Goeke, K.

1976-11-01

The time-dependent Hartree-Fock theory (TDHF) approximately solves the Schroedinger equation by a variational method in the space of the time-dependent Slater determinants. As the TDHF wave function, similar to the exact solution has the property of being determined completely for all times by the nucleon-nucleon interaction and by assuming initial conditions. TDHF is expected to describe collective motion of nuclei with large amplitudes, too. The subject of this paper is to formulate the TDHF theory and its adiabatic limiting case (ATDHF) suited for setting up a collective Schroedinger equation, to investigate the relations with other theories, and to show the applicability for solving practical problems. (orig./WL) [de
The Hartree-Fock seniority method and its foundation

International Nuclear Information System (INIS)

Gomez, J.M.G.; Prieto, C.

1987-01-01

The seniority scheme is discussed in the framewok of quasi-spin formalism. It is shown that the ground-state wave function of the seniority scheme can be determined self-consistently from a set of Hartree-Fock seniority equations derived from the variational prinicple. The method takes into account the mean-field and the pairing correlations in nuclei at the same time. Angular momentum and particle number are exactly conserved. (author)
General multi-configuration Hartree--Fock program: MCHF77

International Nuclear Information System (INIS)

Fischer, C.F.

1977-11-01

This technical report contains a listing of a general program for multi-configuration Hartree--Fock (MCHF) calculations, including its documentation. Several examples are given showing how the program may be used. Typical output for several cases is also presented. This program has been tested over an extended period of time for a large variety of cases. This program is written for the IBM 360 or 370 in double-precision arithmetic
Study on formalism of Griffin-Wheeler-Hartree-Fock equations and a propose for its variational discretization; Estudo sobre o formalismo das equacoes Griffin-Wheeler-Hartree-Fock e uma proposta para sua discretizacao variacional

Energy Technology Data Exchange (ETDEWEB)

Barbosa, Rugles Cesar

2002-07-01

The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N {yields} {infinity} (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and
Properties of nuclear and neutron matter in a relativistic Hartree-Fock theory

International Nuclear Information System (INIS)

Horowitz, C.J.; Serot, B.D.

1983-01-01

Relativistic-Hartree-Fock (HF) equations are derived for an infinite system of mesons and baryons in the framework of a renormalizable relativistic quantum field theory. The derivation is based on a diagrammatic approach and Dyson's equation for the baryon propagator. The result is a set of coupled, nonlinear integral equations for the baryon self-energy with a self-consistency condition on the single-particle spectrum. The HF equations are solved for nuclear and neutron matter in the Walecka model, which contains neutral scalar and vector mesons. After renormalizing model parameters to reproduce nuclear matter saturation properties, HF results at low to moderate densities are similar to those in the mean-field (Hartree) approximation. Self-consistent exchange corrections to the Hartree equation of state become negligible at high densities. Rho- and pi-meson exchanges are incorporated using a renormalizable gauge-theory model. A chiral transformation of the lagrangian is used to replace the pseudoscalar πN coupling with a pseudovector coupling, for which one-pion exchange is a reasonable first approximation. This transformation maintains the model's renormalizability so that corrections may be evaluated. Pion exchange has a small effect on the HF results of the Walecka model and brings HF results in closer in closer agreement with the mean-field theory. The diagrammatic techniques used here retain the mesonic degrees of freedom and are simple enough to be extended to more refined self-consistent approximations. (orig.)
A correction for the Hartree-Fock density of states for jellium without screening

International Nuclear Information System (INIS)

Blair, Alexander I.; Kroukis, Aristeidis; Gidopoulos, Nikitas I.

2015-01-01

We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature
Time-dependent Hartree-Fock calculation of the escape width of the giant monopole resonance in 16O

International Nuclear Information System (INIS)

Pacheco, J.M.; Maglione, E.; Broglia, R.A.

1988-01-01

The damping of the giant monopole resonance in 16 O is calculated within the framework of the time-dependent Hartree-Fock approximation. The strength function contains two peaks, centered at around 25 and 33 MeV, with escape widths of ∼11 and ∼2 MeV, associated with the 1p(0p) -1 and 1s(0s) -1 configurations, respectively
The time-dependent Hartree-Fock equations with Coulomb two-body interaction

International Nuclear Information System (INIS)

Chadam, J.M.; Glassey, R.T.

1975-06-01

The existence and uniqueness of global solutions to the Cauchy problem is proved in the space of ''smooth'' density matrices for the time-dependent Hartree-Fock equations describing the motion of finite Fermi systems interacting via a Coulomb two-body potential [fr
Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

KAUST Repository

Bučinský , Luká š; Malček, Michal; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

2015-01-01

"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF
Self-consistent Hartree-Fock RPA calculations in 208Pb

Science.gov (United States)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.
Dirac-Hartree-Fock studies of X-ray transitions in meitnerium

International Nuclear Information System (INIS)

Thierfelder, C.; Schwerdtfeger, P.; Hessberger, F.P.; Hofmann, S.

2008-01-01

The K -shell and L -shell ionizations potentials for 268 109 Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K α1 transition energies for different ionization states are accurately predicted and compared with recent experiments in the α -decay of 272 111 Rg. (orig.)
On the problem of representability and the Bogolyubov-Hartree-Fock theory

Energy Technology Data Exchange (ETDEWEB)

Knoerr, Hans Konrad

2013-11-22

The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is
On the problem of representability and the Bogolyubov-Hartree-Fock theory

International Nuclear Information System (INIS)

Knoerr, Hans Konrad

2013-01-01

The general topic of this thesis is an approximation of the ground state energy for many-particle quantum systems. In particular the Bogolyubov-Hartree-Fock theory and the representability of one- and two-particle density matrices are studied. After an introductory chapter we specify some basic notation of many-body quantum mechanics in Chapter 2. In Chapter 3 we consider boson, as well as fermion systems. We first tackle the question of representability for bosons, i.e., the question which conditions a one- and a two-particle operator must satisfy to ensure that they are the one- and the two-particle density matrix of a state. For a particle number-conserving system, the representability conditions up to second order for bosons are well-known and called admissibility, P-, and G-conditions. Since, however, most physical systems consisting of bosons are not particle number-conserving, we give an alternative for such systems: Generalizing the two-particle density matrix, we observe that the representability conditions up to second order hold if and only if this generalized two-particle density matrix is positive semi-definite and the one- and the two-particle density matrices fulfill trace class and symmetry conditions. Moreover, we study the Bogolyubov-Hartree-Fock energy of boson and fermion systems. We generalize Lieb's variational principle which in its original formulation holds for purely repulsive particle interactions for fermions only. Our second main result is the following: for bosons, as well as for fermions the infimum of the energy for a variation over pure quasifree states coincides with the one for a variation over all quasifree states under the assumption that the Hamiltonian is bounded below. In the last section of Chapter 3 we specify the relation between centered quasifree states and their corresponding generalized one-particle density matrix, which finds an application in the variational process in the Bogolyubov-Hartree-Fock theory. It is

Comparison of model Hartree-Fock type calculation schemes involving various non-degenerate and quasi-degenerate intrinsic Hamiltonians

International Nuclear Information System (INIS)

Amusa, A.

1983-03-01

Different Hamiltonians and their corresponding rotationally degenerate intrinsic counterparts are employed in the study of 18 O nucleus under the normal Hartree-Fock, as well as under six other Hartree-Fock type variational calculation schemes. The results are compared and then assessed in the light of their closeness or otherwise to the full 1s-0d basis shell model calculations for this nucleus. The use of these schemes for other shells is also considered. (author)
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

DEFF Research Database (Denmark)

Sok, Jérémy Vithya

2016-01-01

The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence...
Study on formalism of Griffin-Wheeler-Hartree-Fock equations and a propose for its variational discretization

International Nuclear Information System (INIS)

Barbosa, Rugles Cesar

2002-01-01

The present thesis is divided into two parts. The first part describes the many kind of the formalisms of the Generator Coordinate Hartree-Fock method (GCHFM) and second part describes the computational aspect applied to the GCHFM formalism in its discreet form. The major aim of this work is the development of an alternative method to non-linear parameters optimization (basis set) and later uses these optimized parameters to adjust the weight function into GCHFM method. The study of the weight function when N → ∞ (or for large N), where N represents the number of mesh, is important since the GCHFM theory in its continuous form depend on understanding of such behavior. In this thesis, a detailed study is carried out about the methodologies of the self-consistent solution of the GCHFM and some methodology aspects of non-linear parameters optimization. This work shows that the Generator Coordinate Hartree-Fock method is general and it has as particular case the Hartree-Fock Roothaan method. Some possible variations or combinations around of the characteristics of the GCHFM and a comparison with conventional SCF procedure are reported in this thesis. The piecewise weight function method developed in this work shows to be very good for collective parameter optimizations of the Generator Coordinate (GC). The GCHFM calculations are necessary restrict (GCM-RHF), especially when the calculated value energies approach of its numerical values or Hartree-Fock limit. In the optimization methods of state functions for atomic electronic systems is very common the application of the gradient method and its efficacy is not contested. However, the method describes above allow us to obtain results as good as the gradient method. The basis set generated using the piecewise weight function method for Gaussian type function were used in the Restrict Hartree-Fock (RHF) calculations to obtain the total energies for some atomic electronic systems, such as neutron atoms and ions in
Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature

Science.gov (United States)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2013-05-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature. In addition, we propose the variance in the cell density distribution as a measure to distinguish pasta matter from uniform matter.
Exponential convergence and acceleration of Hartree-Fock calculations

International Nuclear Information System (INIS)

Bonaccorso, A.; Di Toro, M.; Lomnitz-Adler, J.

1979-01-01

It is shown that one can expect an exponential behaviour for the convergence of the Hartree-Fock solution during the HF iteration procedure. This property is used to extrapolate some collective degrees of freedom, in this case the shape, in order to speed up the self-consistent calculation. For axially deformed nuclei the method is applied to the quadrupole moment which corresponds to a simple scaling transformation on the single particle wave functions. Results are shown for the deformed nuclei 20 Ne and 28 Si with a Skyrme interaction. (Auth.)
The spectrum of 12C in a multi-configuration Hartree-Fock Basis

International Nuclear Information System (INIS)

Amos, K.; Morrison, I.; Smith, R.; Schmid, K.W.

1981-01-01

The energy level spectrum of 12 C is calculated in a truncated but large shell model space of projected one particle-one hole Hartree Fock determinants using a realistic G-matrix. Predictions of electromagnetic decays and electron scattering form factors are compared with experimental values
An introduction to the adiabatic time-dependent Hartree-Fock method

International Nuclear Information System (INIS)

Giannoni, M.J.

1984-05-01

The aim of the adiabatic time-dependent Hartree-Fock method is to investigate the microscopic foundations of the phenomenological collective models. We briefly review the general formulation, which consists in deriving a Bohr-like Hamiltonian from a mean field theory, and discuss the limiting case where only a few collective variables participate to the motion. Some applications to soft nuclei and heavy ion collisions are presented
Contribution to the projected Hartree-Fock method and microscopic theory of coupling between rotation bands

International Nuclear Information System (INIS)

Brut, F.

1982-01-01

The spectroscopy of odd-A nuclei, in the 1p and 2s-1d shells, is studied in the framework of the projected Hartree-Fock method and by the generator coordinate method. The nuclear effective interactions of Cohen and Kurath, on the one hand, and of Kuo or Preedom-Wildenthal, on the other hand, are used. The binding energies, the nuclear spectra, the static moments and the electromagnetic transitions obtained by these two approaches are compared to the same quantities given by a complete diagonalization in the shell model basis. This study of light nuclei gives some possibilities to put in order the energy levels by coupled rotational bands. In the microscopic approach, thus we find all the elements of the unified model of Bohr and Mottelson. To give evidence of such a relation, the functions of the angle β, in the integrals of the projection method of Peierls and Yoccoz, for a Slater determinant, are developed in the vicinity of the bounds β = O and β = π. The microscopic coefficients are evaluated in the Hartree-Fock approximation, using the particle-hole formalism. Calculations are made for 20 Ne and 21 Ne and the resulting microscopic coefficients are compared with the corresponding terms of the unified model of Bohr and Mottelson [fr
A Hartree-Fock program for atomic structure calculations

International Nuclear Information System (INIS)

Mitroy, J.

1999-01-01

The Hartree-Fock equations for a general open shell atom are described. The matrix equations that result when the single particle orbitals are written in terms of a linear combination of analytic basis functions are derived. Attention is paid to the complexities that occur when open shells are present. The specifics of a working FORTRAN program which is available for public use are described. The program has the flexibility to handle either Slater-type orbitals or Gaussian-type orbitals. It can be obtained over the internet at http://lacebark.ntu.edu.au/j_mitroy/research/atomic.htm Copyright (1999) CSIRO Australia
Method of renormalization potential for one model of Hartree-Fock-Slater type

CERN Document Server

Zasorin, Y V

2002-01-01

A new method of the potential renormalization for the quasiclassical model of the Hartree-Fock-Slater real potential is proposed. The method makes it possible to easily construct the wave functions and contrary to the majority od similar methods it does not require the knowledge of the real-type potential
Relativity and pseudopotentials in the Hartree-Fock-Slater method

International Nuclear Information System (INIS)

Snijders, J.G.

1979-01-01

The methodological problems involved in electronic structure determinations of compounds containing heavy elements by the Hartree-Fock-Slater scheme are investigated. It is shown that the effect of the inner electrons can be simulated by a so called pseudopotential, so that only the valence electrons have to be treated explicitly which constitutes a considerable reduction of computation time. It is further shown that a pseudopotential calculation is able to achieve an accuracy that is comparable to the results of a calculation including the core. (Auth.)
A finite difference Hartree-Fock program for atoms and diatomic molecules

Science.gov (United States)

Kobus, Jacek

2013-03-01

The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (αzz, βzzz, γzzzz, Az,zz, Bzz,zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure+make) and can be used to perform calculations within double- or quadruple-precision arithmetic. Catalogue identifier: ADEB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADEB_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 171196 No. of bytes in distributed program, including test data, etc.: 9481802 Distribution format: tar.gz Programming language: Fortran 77, C. Computer: any 32- or 64-bit platform. Operating system: Unix/Linux. RAM: Case dependent, from few MB to many GB Classification: 16.1. Catalogue identifier of previous version: ADEB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 98(1996)346 Does the new version supersede the previous version?: Yes Nature of problem: The program finds virtually exact solutions of the Hartree-Fock and density functional theory type equations for atoms, diatomic molecules and their ions
A Hartree-Fock-Slater-Boltzmann-Saha method for detailed atomic structure and equation of state of plasmas

International Nuclear Information System (INIS)

Jiang Minhao; Meng Xujun

2005-01-01

The effect of the free electron background in plasmas is introduced in Hartree-Fock-Slater self-consistent field atomic model to correct the single electron energies for each electron configuration, and to provide accurate atomic data for Boltzmann-Saha equation. In the iteration process chemical potential is adjusted to change the free electron background to satisfy simultaneously the conservation of the free electrons in Saha equation as well as in Hartree-Fock-Slater self-consistent field atomic model. As examples the equations of state of the carbon and aluminum plasmas are calculated to show the applicability of this method. (authors)
The Strutinsky method and its foundation from the Hartree-Fock-Bogoliubov approximation at finite temperature

International Nuclear Information System (INIS)

Brack, M.

1981-01-01

Strutinsky's shell-correction method is investigated in the framework of the microscopial Hartree-Fock-Bogoliubov method at finite temperature HFBT. Applying the Strutinsky energy averaging consistently to the normal and abnormal density matrices and to the entropy, we define a self-consistently average HFBT system as the solution of a variational problem. From the latter we derive the generalized Strutinsky energy theorem and the explicit expressions for the shell correction of a statistically excited system of BCS quasiparticles. Using numerical results of HF calculations, we demonstrate the convergence of the Strutinsky expansion and estimate the validity of the partical shell-correction approach. We also discuss the close connections of the Strutinsky energy averaging with semiclassical expansions and their usefulness for solving the average nuclear self-consistency problem. In particular we argue that the Hohenberg-Kohn theorem should hold for the averaged HFBT system and we thus provide a justification of the use of semiclassical density functionals. (orig.)
Adiabatic time-dependent Hartree-Fock theory of collective motion in finite systems

International Nuclear Information System (INIS)

Baranger, M.; Veneroni, M.

1978-01-01

We show how to derive the parameters of a phenomenological collective model from a microscopic theory. The microscopic theory is Hartree-Fock, and we start from the time-dependent Hartree-Fock equation. To this we add the adiabatic approximation, which results in a collective kinetic energy quadratic in the velocities, with coefficients depending on the coordinates, as in the phenomenological models. The crucial step is the decomposition of the single-particle density matrix p in the form exp(i/sub chi/) rho/sub omicron/exp(-i/sub chi/), where rho/sub omicron/ represents a time-even Slater determinant and plays the role of coordinate. Then chi plays the role of momentum, and the adiabatic assumption is that chi is small. The energy is expanded in powers of chi, the zeroth-order being the collective potential energy. The analogy with classical mechanics is stressed and studied. The same adiabatic equations of motion are derived in three different ways (directly, from the Lagrangian, from the Hamiltonian), thus proving the consistency of the theory. The dynamical equation is not necessary for writing the energy or for the subsequent quantization which leads to a Schroedinger equation, but it must be used to check the validity of various approximation schemes, particularly to reduce the problem to a few degrees of freedom. The role of the adiabatic hypothesis, its definition, and range of validity, are analyzed in great detail. It assumes slow motion, but not small amplitude, and is therefore suitable for large-amplitude collective motion. The RPA is obtained as the limiting case where the amplitude is also small. The translational mass is correctly given, and the moment of inertia under rotation is that of Thouless and Valatin. For a quadrupole two-body force, the Baranger-Kumar formalism is recovered. The self-consistency brings additional terms to the Inglis cranking formula. Comparison is also made with generator coordinate methods
Angular momentum projection on a mesh of cranked Hartree-Fock wave functions

International Nuclear Information System (INIS)

Baye, D.; Heenen, P.

1984-01-01

A method for projecting on angular momentum wave functions discretized on a three-dimensional Cartesian mesh is presented. The method is based on a matrix representation of the rotation operator. It is applied to cranked Hartree-Fock wave functions calculated for 24 Mg with a simple interaction. In this case, the accuracy of the projected matrix elements is estimated to be of the order of 0.1%. An extensive comparison of the projected and cranking energies is made. The validity of the cranking method as an approximation to a variation-after-projection calculation seems to be wider than usually expected. The study of the fission barrier of 24 Mg for the channel 4 He- 16 O- 4 He shows that the cranking predictions for these very deformed states are quite reliable
Time Dependent Hartree Fock Equation: Gateway to Nonequilibrium Plasmas

International Nuclear Information System (INIS)

Dufty, James W.

2007-01-01

This is the Final Technical Report for DE-FG02-2ER54677 award 'Time Dependent Hartree Fock Equation - Gateway to Nonequilibrium Plasmas'. Research has focused on the nonequilibrium dynamics of electrons in the presence of ions, both via basic quantum theory and via semi-classical molecular dynamics (MD) simulation. In addition, fundamental notions of dissipative dynamics have been explored for models of grains and dust, and for scalar fields (temperature) in turbulent edge plasmas. The specific topics addressed were Quantum Kinetic Theory for Metallic Clusters, Semi-classical MD Simulation of Plasmas , and Effects of Dissipative Dynamics.
Toroidal Superheavy Nuclei in Skyrme-Hartree-Fock Approach

International Nuclear Information System (INIS)

Staszczak, A.; Wong, Cheuk-Yin

2009-01-01

Within the self-consistent constraint Skyrme-Hartree-Fock+BCS model (SHF+BCS), we found equilibrium toroidal nuclear density distributions in the region of superheavy elements. For nuclei with a sufficient oblate deformation (Q 20 < -200 b), it becomes energetically favorable to change the genus of nuclear surface from 0 to 1, i.e., to switch the shape from a biconcave disc to a torus. The energy of the toroidal (genus=1) SHF+BCS solution relative to the compact (genus=0) ground state energy is strongly dependent both on the atomic number Z and the mass number A. We discuss the region of Z and A where the toroidal SHF+BCS total energy begins to be a global minimum
Hartree-Fock description of superdeformed states

International Nuclear Information System (INIS)

Dobaczewski, J.; Meyer, J.

1991-10-01

The discovery of superdeformation has been preceded by theoretical predictions made in Nilsson-Strutinsky calculations and a description of the phenomenon still constitutes an exciting challenge to the theory of nuclear collective motion. In particular, a determination of electromagnetic transition rates requires a knowledge of microscopic collective wave functions, which can be achieved by using the Hartree-Fock (HF) theory and the generator coordinate method (GCM). In this study we present results of our calculations concerning the properties and superdeformed states in the mercury region. Using the GCM, we diagonalize the microscopic two-body hamiltonian within the basis set of constrained HF+BCS wave functions. The GCM provides values for the energy of the ground and excited states including the shape isomer which take into account the effect of correlations in the collective degree of freedom. The GCM will also allow us to discuss the qualitative modifications of the shape isomeric stability as induced by changes in pairing correlations
Orbital and total atomic momentum expectation values with Roothaan-Hartree-Fock wave functions

International Nuclear Information System (INIS)

De La Vega, J.M.G.; Miguel, B.

1993-01-01

Orbital and total momentum expectation values are computed using the Roothaan-Hartree-Fock wave functions of Clementi and Roetti. These values are calculated analytically and may be used to study the quality of basis sets. Tabulations for ground and excited states of atoms from Z = 2 to Z = 54 are presented. 23 refs., 1 tab

Cluster modeling of solid state defects and adsorbates: Beyond the Hartree-Fock level

International Nuclear Information System (INIS)

Kunz, A.B.

1990-01-01

The use of finite clusters of atoms to represent the physically interesting portion of a condensed matter system has been an accepted technique for the past two decades. Physical systems have been studied in this way using both density functional and Hartree-Fock methodologies, as well as a variety of empirical or semiempirical techniques. In this article, the author concentrates on the Hartree-Fock based methods. The attempt here is to construct a theoretical basis for the inclusion of correlation corrections in such an approach, as well as a strategy by which the limits of a finite cluster may be transcended in such a study. The initial appeal will be to a modeling approach, but methods to convert the model to a self-contained theory will be described. It will be seen for the case of diffusion of large ions in solids that such an approach is quite useful. A further study of the case of adsorption of rare gas atoms on simple metals will demonstrate the value of inclusion of electron correlation
Fractional quantum Hall effect: Construction of the Hartree-Fock state by using translational covariance

International Nuclear Information System (INIS)

Ferrari, R.; I.N.F.N., Trento

1994-01-01

The formalism introduced in a previous paper is used for discussing the Coulomb interaction of many electrons moving in two space-dimensions in the presence of a strong magnetic field. The matrix element of the coulomb interaction is evaluated in the new basis, whose states are invariant under discrete translations. This paper is devoted to the case of low filling factor, thus the authors limit themselves to the lowest Landau level and to spins all oriented along the magnetic field. For the case of filling factor ν f = 1/u they give an Ansatz on the state of many electrons which provides a good approximated solution of the Hartree-Fock equation. For general filling factor ν f = u'/u a trial state is given which converges very rapidly to a solution of the self-consistent equation. They generalize the Hartree-Fock equation by considering some correlation: all quantum states are allowed for the u' electrons with the same translation quantum numbers. Numerical results are given for the mean energy and the energy bands, for some values of the filling factor (ν f = 1/2, 1/3, 2/3, 1/4, 3/4, 1/5, 2/5, 3/5, 4/5). The results agree numerically with the Charge Density Wave approach. The boundary conditions are shown to be very important: only large systems (degeneracy of Landau level over 200) are not affected by the boundaries. Therefore results obtained on small scale systems are somewhat unreliable. The relevance of the results for the Fractional Quantum Hall Effect is briefly discussed
Hartree-Fock calculation of nuclear binding energy of sodium isotopes

International Nuclear Information System (INIS)

Campi, X.; Flocard, H.

1975-01-01

Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr
Derivation of an adiabatic time-dependent Hartree-Fock formalism from a variational principle

International Nuclear Information System (INIS)

Brink, D.M.; Giannoni, M.J.; Veneroni, M.

1975-10-01

A derivation of the adiabatic time-dependent Hartree-Fock formalism is given, which is based on a variational principle analogous to Hamilton's principle in classical mechanics. The method leads to a Hamiltonian for collective motion which separates into a potential and a kinetic energy and gives mass and potential parameters in terms of the nucleon-nucleon interaction. The adiabatic approximation assumes slow motion but not small amplitudes and can therefore describe anharmonic effects. The RPA is a limiting case where both amplitudes and velocities are small. The variational approach provides a consistent way of extracting coordinated and momenta from the density matrix and of obtaining equations of motion when particular trial forms for this density matrix are chosen. One such choice leads to Thouless-Valatin formula. An other choice leads to irrotational hydrodynamics [fr
The Gogny-Hartree-Fock-Bogoliubov nuclear-mass model

Energy Technology Data Exchange (ETDEWEB)

Goriely, S. [Universite Libre de Bruxelles, Institut d' Astronomie et d' Astrophysique, CP-226, Brussels (Belgium); Hilaire, S.; Girod, M.; Peru, S. [CEA, DAM, DIF, Arpajon (France)

2016-07-15

We present the Gogny-Hartree-Fock-Bogoliubov model which reproduces nuclear masses with an accuracy comparable with the best mass formulas. In contrast to the Skyrme-HFB nuclear-mass models, an explicit and self-consistent account of all the quadrupole correlation energies is included within the 5D collective Hamiltonian approach. The final rms deviation with respect to the 2353 measured masses is 789 keV in the 2012 atomic mass evaluation. In addition, the D1M Gogny force is shown to predict nuclear and neutron matter properties in agreement with microscopic calculations based on realistic two- and three-body forces. The D1M properties and its predictions of various observables are compared with those of D1S and D1N. (orig.)
Computational Nuclear Physics and Post Hartree-Fock Methods

Energy Technology Data Exchange (ETDEWEB)

Lietz, Justin [Michigan State University; Sam, Novario [Michigan State University; Hjorth-Jensen, M. [University of Oslo, Norway; Hagen, Gaute [ORNL; Jansen, Gustav R. [ORNL

2017-05-01

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input for the correlation functions employed in Monte Carlo calculations in chapter 9, the in-medium similarity renormalization group theory of dense fermionic systems of chapter 10 and the Green's function approach in chapter 11. We provide extensive code examples and benchmark calculations, allowing thereby an eventual reader to start writing her/his own codes. We start with an object-oriented serial code and end with discussions on strategies for porting the code to present and planned high-performance computing facilities.
Influence of the Dirac-Hartree-Fock starting potential on the parity-nonconserving electric-dipole-transition amplitudes in cesium and thallium

Science.gov (United States)

Perger, W. F.; Das, B. P.

1987-01-01

The parity-nonconserving electric-dipole-transition amplitudes for the 6s1/2-7s1/2 transition in cesium and the 6p1/2-7p1/2 transition in thallium have been calculated by the Dirac-Hartree-Fock method. The effects of using different Dirac-Hartree-Fock atomic core potentials are examined and the transition amplitudes for both the length and velocity gauges are given. It is found that the parity-nonconserving transition amplitudes exhibit a greater dependence on the starting potential for thallium than for cesium.
The soliton solution of the PHI24 field theory in the Hartree approximation

International Nuclear Information System (INIS)

Altenbokum, M.

1984-01-01

In this thesis in a simple model which possesses at the classical level a soliton solution a quantum-mechanical soliton sector shall be constructed in a Hartree-Fock approximation without application of semiclassical procedures. To this belongs beside the determination of the excitation spectrum of the applied Hamiltonian the knowledge of the corresponding infinitely-much eigenfunctions. The existing translational invariance of a classical soliton solution which implies the existence of a degenerated ground state by presence of a massless excitation is removed by quantum fluctuations. By removing of this degeneration conventional approximation procedures for this sector of the Hilbert space become for the first time immediately possible. (HSI) [de
Microscopic optical model potential based on Brueckner-Hartree-Fock theory

International Nuclear Information System (INIS)

Li Lulu; Zhao Enguang; Zhou Shangui; Li Zenghua; Zuo Wei; Bonaccorso, Angela; Lonbardo, Umberto

2010-01-01

The optical model is one of the most important models in the study of nuclear reactions. In the optical model, the elastic channel is considered to be dominant and the contributions of all other absorption channels are described by introducing an imaginary potential, Koning and Delaroche obtained empirically the so-called KDR optical potentials based on a best-fitting of massive experimental data on nucleon-nucleus scattering reactions. The volume part is found to be dominant in the real component of the OMP at low energies. Using the Bruckner-Hartree-Fock theory with Bonn B potential plus self consistent three body force, the nucleon-nucleus optical potential is studied in this thesis. In the Bruckner theory, the on-shell self energy, is corresponding to the depth of the volume part of the optical model potential (OMP) for nucleon-nucleus scattering. Using Bruckner-Hartree-Fock theory, the nucleon on-shell self energy is calculated based on Hughenoltz-Van Hove (HVH) theorem. The microscopic optical potentials thus obtained agree well with the volume part of the KDR potentials. Furthermore, the isospin splitting in the volume part of the OMP is also reproduced satisfactorily. The isospin effect in the volume part of the OMP is directly related to the isospin splitting of the effective mass of the nucleon. According to our results, the isospin splitting of neutron to proton effective mass is such that the neutron effective mass increases with isospin, whereas the proton effective mass decreases. The isovector potential U n (E) - U p (E) vanishes at energy E ≈ 200 MeV and then changes sign indicating a possible inversion in the effective mass isospin spitting. We also calculated from the Bruckner theory the imaginary part of the OMP, and the microscopic calculations predict that the isospin splitting exists also in the imaginary OMP whereas the empirical KDR potentials do not show this feature. The shape of the real component of the nucleon-nucleus OMP is
Basic and heavy ion scattering in time dependent Hartree-Fock Theory

International Nuclear Information System (INIS)

Weiss, M.S.

1984-01-01

Time Dependent Hartree-Fock theory, TDHF, is the most sophisticated, microscopic approach to nuclear dynamics yet practiced. Although it is far from a description of nature it does allow us to examine multiply interactive many-body systems semi quantum mechanically and to visualize otherwise covert processes. Some of the properties of the TDHF equations are stated leaving the interested reader to one of several excellent review articles for the derivations. Some of the applications to the collision of heavy ions are briefly described
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.

Science.gov (United States)

Miranda, R P; Fisher, A J; Stella, L; Horsfield, A P

2011-06-28

The solution of the time-dependent Schrödinger equation for systems of interacting electrons is generally a prohibitive task, for which approximate methods are necessary. Popular approaches, such as the time-dependent Hartree-Fock (TDHF) approximation and time-dependent density functional theory (TDDFT), are essentially single-configurational schemes. TDHF is by construction incapable of fully accounting for the excited character of the electronic states involved in many physical processes of interest; TDDFT, although exact in principle, is limited by the currently available exchange-correlation functionals. On the other hand, multiconfigurational methods, such as the multiconfigurational time-dependent Hartree-Fock (MCTDHF) approach, provide an accurate description of the excited states and can be systematically improved. However, the computational cost becomes prohibitive as the number of degrees of freedom increases, and thus, at present, the MCTDHF method is only practical for few-electron systems. In this work, we propose an alternative approach which effectively establishes a compromise between efficiency and accuracy, by retaining the smallest possible number of configurations that catches the essential features of the electronic wavefunction. Based on a time-dependent variational principle, we derive the MCTDHF working equation for a multiconfigurational expansion with fixed coefficients and specialise to the case of general open-shell states, which are relevant for many physical processes of interest.
Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions

Science.gov (United States)

Werth, A.; Kopietz, P.; Tsyplyatyev, O.

2018-05-01

We construct a new mean-field theory for a quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the self-consistency equations based on two-point correlation functions does not produce any unphysical finite-temperature phase transition, in accord with the Mermin-Wagner theorem, unlike the common approach based on the mean-field equation for the order parameter. The next-neighbor spin-spin correlation functions, calculated within this approach, reproduce closely the strong renormalization by quantum fluctuations obtained via a Bethe ansatz in 1D and a small renormalization of the classical antiferromagnetic state in 2D. The heat capacity approximates with reasonable accuracy the full Bethe ansatz result at all temperatures in 1D. In 2D, we obtain a reduction of the peak height in the heat capacity at a finite temperature that is accessible by high-order 1 /T expansions.
Classic Multi-Configuration-Dirac-Fock and Hartree-Fock-Relativistic methods integrated into a program package for the RAL-IBM mainframe with automatic comparative output

International Nuclear Information System (INIS)

Cowan, R.D.; Grant, I.P.; Fawcett, B.C.; Rose, S.J.

1985-11-01

A Multi-Configuration-Dirac-Fock (MCDF) computer program is adapted to interface with the Hartree-Fock-Relativistic (HFR) program for the RAL IBM mainframe computer. The two codes are integrated into a package which includes the Zeeman Laboratory Slater parameter optimisation routines as well as new RAL routines to further process the HFR and MCDF output. A description of the adaptions to MCDF and new output extensions is included in this report, and details are given regarding HFR FORTRAN subroutines, and lists of Job Control Language (JCL) files for the complete package. (author)
Hartree-Fock energies of the doubly excited states of the boron isoelectronic sequence

International Nuclear Information System (INIS)

El-Sherbini, T.M.; Mansour, H.M.; Farrag, A.A.; Rahman, A.A.

1985-08-01

Hartree-Fock energies of the 1s 2 2s 2p ns( 4 P), 1s 2 2s 2p np ( 4 P, 4 D) and 1s 2 2s 2p nd ( 4 P, 4 D); n=3-6 states in the boron isoelectronic sequence are reported. The results show a fairly good agreement with the experimental data of Bromander for O IV. (author)
Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method

Science.gov (United States)

Kunz, A. B.; Waber, J. T.

1981-08-01

Using a restricted Hartree-Fock formalism and suitably localized and symmetrized wave functions, both the positron and electron energy bands were calculated for NaF, MgO and NiO. The lowest positron state at Γ 1 lies above the vacuum level and negative work functions are predicted. Positron annihilation rates were calculated and found to be in good agreement with measured lifetimes.
Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

International Nuclear Information System (INIS)

Smeyers, Y.G.; Delgado-Barrio, G.

1976-01-01

The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized
On minimal energy Hartree-Fock states for the 2DEG at fractional fillings

International Nuclear Information System (INIS)

Cabo Montes Oca, A. de.

1995-08-01

Approximate minimal energy solutions of the previously discussed general class of Hartree-Fock (HF) states of the 2DEG at 1/3 and 2/3 filling factors are determined. Their selfenergy spectrum is evaluated. Wannier states associated to the filled Bloch states are introduced in a lattice having three flux quanta per cell. They allow to rewrite approximately the ν = 1/3 HF Hamiltonian as sum of three independent tight-binding model Hamiltonians, one describing the dynamics in the band of occupied states and the other ones in the tow bands of excited states. The magnitude of the hopping integral indicates the enhanced role which should have the correlation energy in the present situation with respect to the case of the Yoshioka and Lee second order energy calculation for the lowest energy HF state. Finally, the discussion also suggests the Wannier function, which spreads an electron into a three quanta area, as a physical model for the composite fermion mean field one particle state. (author). 11 refs, 5 figs
Time-dependent Hartree-Fock studies of the dynamical fusion threshold

Directory of Open Access Journals (Sweden)

Nakatsukasa Takashi

2012-12-01

Full Text Available A microscopic description of dynamical fusion threshold in heavy ion collisions is performed in the framework of time-dependent Hartree-Fock (TDHF theory using Skyrme energy density functional (EDF. TDHF fusion threshold is in a better agreement with experimental fusion barrier. We find that the onset of extra push lies at the effective fissility 33, which is consistent with the prediction of Swiateckis macroscopic model. The extra push energy in our TDHF simulation is systematically smaller than the prediction in macroscopic model. The important dynamical effects and the way to fit the parameter might be responsible for the different results.
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach

Science.gov (United States)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2016-01-01

We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1]. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature. In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter.
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach

International Nuclear Information System (INIS)

Schuetrumpf, B; Maruhn, J A; Klatt, M A; Mecke, K; Reinhard, P-G; Iida, K

2016-01-01

We present simulations of neutron-rich matter at sub-nuclear densities, like supernova matter. With the time-dependent Hartree-Fock approximation we can study the evolution of the system at temperatures of several MeV employing a full Skyrme interaction in a periodic three-dimensional grid [1].The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter.The matter evolves into spherical, rod-like, connected rod-like and slab-like shapes. Further we observe gyroid-like structures, discussed e.g. in [2], which are formed spontaneously choosing a certain value of the simulation box length. The ρ-T-map of pasta shapes is basically consistent with the phase diagrams obtained from QMD calculations [3]. By an improved topological analysis based on Minkowski functionals [4], all observed pasta shapes can be uniquely identified by only two valuations, namely the Euler characteristic and the integral mean curvature.In addition we propose the variance in the cell-density distribution as a measure to distinguish pasta matter from uniform matter. (paper)

Tensor force effect on the evolution of single-particle energies in some isotopic chains in the relativistic Hartree-Fock approximation

Science.gov (United States)

López-Quelle, M.; Marcos, S.; Niembro, R.; Savushkin, L. N.

2018-03-01

Within a nonlinear relativistic Hartree-Fock approximation combined with the BCS method, we study the effect of the nucleon-nucleon tensor force of the π-exchange potential on the spin- and pseudospin-orbit doublets along the Ca and Sn isotopic chains. We show how the self-consistent tensor force effect modifies the splitting of both kinds of doublets in an interdependent form, leading, quite generally, to opposite effects in the accomplishment of the spin and pseudospin symmetries (the one is restored, the other one deteriorates and vice versa). The ordering of the single-particle energy levels is crucial to this respect. Also, we observe a mutual dependence on the evolution of the shell closure gap Z = 50 and the energy band outside the core, along the Sn chain, as due to the tensor force. In fact, when the shell gap is quenched the outside energy band is enlarged, and vice versa. A reduction of the strength of the pion tensor force with respect to its experimental value from the nucleon-nucleon scattering is needed to get results closer to the experiment. Pairing correlations act to some extent in the opposite direction of the tensor term of the one-pion-exchange force.
Uniform in N global well-posedness of the time-dependent Hartree-Fock-Bogoliubov equations in R^{1+1}

Science.gov (United States)

Chong, Jacky Jia Wei

2018-04-01

We prove the global well-posedness of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) equations in R^{1+1} with two-body interaction potential of the form N^{-1}v_N(x) = N^{β -1} v(N^β x) where v≥0 is a sufficiently regular radial function, i.e., v \\in L^1(R)\\cap C^∞ (R) . In particular, using methods of dispersive PDEs similar to the ones used in Grillakis and Machedon (Commun Partial Differ Equ 42:24-67, 2017), we are able to show for any scaling parameter β >0 the TDHFB equations are globally well-posed in some Strichartz-type spaces independent of N, cf. (Bach et al. in The time-dependent Hartree-Fock-Bogoliubov equations for Bosons, 2016. arXiv:1602.05171).
Equilibration in the time-dependent Hartree-Fock approach probed with the Wigner distribution function

International Nuclear Information System (INIS)

Loebl, N.; Maruhn, J. A.; Reinhard, P.-G.

2011-01-01

By calculating the Wigner distribution function in the reaction plane, we are able to probe the phase-space behavior in the time-dependent Hartree-Fock scheme during a heavy-ion collision in a consistent framework. Various expectation values of operators are calculated by evaluating the corresponding integrals over the Wigner function. In this approach, it is straightforward to define and analyze quantities even locally. We compare the Wigner distribution function with the smoothed Husimi distribution function. Different reaction scenarios are presented by analyzing central and noncentral 16 O + 16 O and 96 Zr + 132 Sn collisions. Although we observe strong dissipation in the time evolution of global observables, there is no evidence for complete equilibration in the local analysis of the Wigner function. Because the initial phase-space volumes of the fragments barely merge and mean values of the observables are conserved in fusion reactions over thousands of fm/c, we conclude that the time-dependent Hartree-Fock method provides a good description of the early stage of a heavy-ion collision but does not provide a mechanism to change the phase-space structure in a dramatic way necessary to obtain complete equilibration.
Coupled Hartree-Fock calculation of {sup 13} C shielding tensors in acetylene clusters

Energy Technology Data Exchange (ETDEWEB)

Craw, John Simon; Nascimento, Marco Antonio Chaer [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

1992-12-31

The coupled Hartree Fock method has been used to calculate ab-initio carbon magnetic shielding tensors for small clusters of acetylene molecules. The chemical shift increases from the monomer to the dimer and trimer. This is mainly due increased diamagnetism, which is imperfectly cancelled by increased paramagnetism due to loss of axial symmetry. Anisotropic effects are shown to be small in both the dimer the and trimer. (author) 21 refs., 2 tabs.
Charge- and parity-projected Hartree-Fock method for the strong tensor correlation and its application to the alpha particle

International Nuclear Information System (INIS)

Sugimoto, Satoru; Ikeda, Kiyomi; Toki, Hiroshi

2004-01-01

We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which is solved self-consistently. We apply the Hartree-Fock-like equation to the alpha particle and find that by breaking the parity and charge symmetries, the correlation induced by the tensor force is obtained in the projected mean-field framework. We emphasize that the projection before the variation is important to pick up the tensor correlation in the present framework
Relativistic Hartree-Fock theory. Part I: density-dependent effective Lagrangians

Energy Technology Data Exchange (ETDEWEB)

LongWen Hui [School of Physics, Peking University, 100871 Beijing (China)]|[CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Giai, Nguyen Van [CNRS-IN2P3, UMR 8608, F-91406 Orsay Cedex (France)]|[Univ Paris-Sud, F-91405 Orsay (France); Meng, Jie [School of Physics, Peking University, 100871 Beijing (China)]|[Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing (China)]|[Center of Theoretical Nuclear Physics, National Laboratory of Heavy Ion Accelerator, 730000 Lanzhou (China)

2006-10-15

Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons {sigma}, {omega}, {rho} and {pi} with density-dependent meson-nucleon couplings. The criteria for determining the model parameters are the reproduction of the binding energies in a number of selected nuclei, and the bulk properties of nuclear matter (saturation point, compression modulus, symmetry energy). An excellent description of nuclear binding energies and radii is achieved for a range of nuclei encompassing light and heavy systems. The predictions of the present approach compare favorably with those of existing relativistic mean field models, with the advantage of incorporating the effects of pion-nucleon coupling. (authors)
On the solution of the Hartree-Fock-Bogoliubov equations by the conjugate gradient method

International Nuclear Information System (INIS)

Egido, J.L.; Robledo, L.M.

1995-01-01

The conjugate gradient method is formulated in the Hilbert space for density and non-density dependent Hamiltonians. We apply it to the solution of the Hartree-Fock-Bogoliubov equations with constraints. As a numerical application we show calculations with the finite range density dependent Gogny force. The number of iterations required to reach convergence is reduced by a factor of three to four as compared with the standard gradient method. (orig.)
Ground-state properties of axially deformed Sr isotopes in Skyrme-Hartree-Fock-Bogolyubov method

International Nuclear Information System (INIS)

Yilmaz, A.H.; Bayram, T.; Demirci, M.; Engin, B.; Bayram, T.

2010-01-01

Binding energies, the mean-square nuclear radii, neutron radii, quadrupole moments and deformation parameters to axially deformed Strontium isotopes were evaluated using Hartree-Fock-Bogolyubov method. Shape coexistence was also discussed. The results were compared with experimental data and some estimates obtained within some nuclear models. The calculations were performed for SIy4 set of Skyrme forces and for wide range of the neutron numbers of Sr isotopes
Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV

Science.gov (United States)

Singh, Narendra; Aggarwal, Sunny

2018-03-01

We present accurate 165 fine-structure energy levels related to the configurations 1s22s2, 1s22p2, 1s2nƖn‧l‧ (n = 2, n‧ = 2, 3, 4, 5, Ɩ = s,p Ɩ‧ = s, p, d, f, g) of Ni XXV which may be useful ion for astrophysical and fusion plasma. For the calculations of energy levels and radiative rates, we have used the multiconfiguration Dirac-Hartree-Fock (MCDHF) method employed in GRASP2K code. The calculations are carried out in the active space approximation with the inclusion of the Breit interaction, the finite nuclear size effect, and quantum electrodynamic corrections. The transition wavelengths, transition probabilities, line strengths, and absorption oscillator strengths are reported for electric dipole (E1), electric quadrupole (E2), magnetic dipole (M1), magnetic quadrupole (M2) transitions from the ground state. We have compared our calculated results with available theoretical and experimental data and good agreement is achieved. We predict new energy levels, oscillator strengths, line strengths and transition probabilities, where no other experimental or theoretical results are available. The present complete set of results should be of great help in line identification and the interpretation of spectra, as well as in the modelling and diagnostics of astrophysical and fusion plasmas.
Hartree-Fock limit values of multipole moments, polarizabilities, and hyperpolarizabilities for atoms and diatomic molecules

Science.gov (United States)

Kobus, Jacek

2015-02-01

Recently it has been demonstrated that the finite difference Hartree-Fock method can be used to deliver highly accurate values of electric multipole moments together with polarizabilities αz z,Az ,z z , and hyperpolarizabilities βz z z, γz z z,Bz z ,z z , for the ground states of various atomic and diatomic systems. Since these results can be regarded as de facto Hartree-Fock limit values their quality is of the utmost importance. This paper reexamines the use of the finite field method to calculate these electric properties, discusses its accuracy, and presents an updated list of the properties for the following atoms and diatomic molecules: H-, He, Li, Li+,Li2 +,Li-,Be2 + , Be, B+,C2 + , Ne, Mg2 +, Mg, Al+,Si2 + , Ar, K+,Ca2 +,Rb+,Sr2 +,Zr4 +,He2 , Be2,N2,F2,O2 , HeNe, LiH2 +, LiCl, LiBr, BH, CO, FH, NaCl, and KF. The potential energy curves and the dependence of the electric properties on the internuclear distance is also studied for He2,LiH+,Be2 , and HeNe systems.
On the relation between the Hartree-Fock and Kohn-Sham approaches

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, 91904 Jerusalem (Israel); A.F. Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Msezane, A.Z. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Shaginyan, V.R. [CTSPS, Clark Atlanta University, Atlanta, GA 30314 (United States); Petersburg Nuclear Physics Institute, 188300 Gatchina (Russian Federation)]. E-mail: vrshag@thd.pnpi.spb.ru; Sokolovski, D. [Queen' s University of Belfast, Belfast BT7 1NN (United Kingdom)

2004-09-13

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.
On the relation between the Hartree-Fock and Kohn-Sham approaches

International Nuclear Information System (INIS)

Amusia, M.Ya.; Msezane, A.Z.; Shaginyan, V.R.; Sokolovski, D.

2004-01-01

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not v-representable, i.e., do not correspond to any ground state of a N non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions
Time-dependent Hartree--Fock method: description of heavy-ion collisions and allowance for correlations

International Nuclear Information System (INIS)

Maedler, P.

1984-01-01

The review describes the application of the time-dependent Hartree--Fock method to the description of heavy-ion interactions at energies of order 10 MeV/nucleon. The fundamentals of the method are presented and qualitative properties of its results are discussed. Realistic calculations of fusion reactions, deep inelastic collisions, and particle emission are presented and compared with the corresponding experimental data. Various approaches that generalize the method by taking into account correlations are considered
Extended Hartree-Fock-Bogoliubov theory for degenerate Bose systems

International Nuclear Information System (INIS)

Tommasini, Paolo; Passos, E J V de; Pires, M O C; Piza, A F R de Toledo

2005-01-01

An extension of the Hartree-Fock-Bogoliubov (HFB) theory of degenerate Bose systems in which the coupling between one and two quasi-particles is taken into account is developed. The excitation operators are written as linear combinations of one and two HFB quasi-particles. Excitation energies and quasi-particle amplitudes are given by generalized Bogoliubov equations. The excitation spectrum has two branches. The first one is a discrete branch which is gapless and has a phonon character at large wavelength and, contrarily to HFB, is always stable. This branch is detached from a second, continuum branch whose threshold, at fixed total momentum, coincides with the two quasi-particle threshold of the HFB theory. The gap between the two branches at P = 0 is twice the HFB gap, which thus provides for the relevant energy scale. Numerical results for a specific case are given
Investigation of the hyperfine properties of deoxy hemoglobin based on its electronic structure obtained by Hartree-Fock-Roothan procedure

Energy Technology Data Exchange (ETDEWEB)

Lata, K. Ramani [State University of New York at Albany, Department of Physics (United States); Sahoo, N. [University of Texas M.D. Anderson Cancer Center, Department of Radiation Physics (United States); Dubey, Archana [University of Central Florida, Department of Physics (United States); Scheicher, R. H. [Uppsala University, Condensed Matter Theory Group, Department of Physics and Materials Science (Sweden); Badu, S. R.; Pink, R. H.; Mahato, Dip N. [State University of New York at Albany, Department of Physics (United States); Schulte, A. F.; Saha, H. P. [University of Central Florida, Department of Physics (United States); Maharjan, N. B. [State University of New York at Albany, Department of Physics (United States); Chow, Lee [University of Central Florida, Department of Physics (United States); Das, T. P., E-mail: tpd56@albany.edu [State University of New York at Albany, Department of Physics (United States)

2008-01-15

The electronic structure of the heme unit of deoxyhemoglobin including the proximal imidazole has been studied using the first-principles Hartree-Fock procedure. Our results for the {sup 57m}Fe isomer shift and asymmetry parameter are in very good agreement with the values obtained from Moessbauer spectroscopy measurements. The {sup 57m}Fe nuclear quadrupole coupling constant is smaller than the experimental result and possible ways to improve the agreement in the future are discussed. Improved analysis of the Moessbauer data, removing some approximations made for deriving the magnetic hyperfine tensor for the {sup 57m}Fe nucleus, is suggested to allow quantitative comparison with our results in the future.
Comparison of the surface friction model with the time-dependent Hartree-Fock method

International Nuclear Information System (INIS)

Froebrich, P.

1984-01-01

A comparison is made between the classical phenomenological surface friction model and a time-dependent Hartree-Fock study by Dhar for the system 208 Pb+ 74 Ge at E/sub lab/(Pb) = 1600 MeV. The general trends for energy loss, mean values for charge and mass, interaction times and energy-angle correlations turn out to be fairly similar in both methods. However, contrary to Dhar, the events close to capture are interpreted as normal deep-inelastic, i.e., not as fast fission processes
Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions

Science.gov (United States)

Dyall, Kenneth G.; Arnold, James O. (Technical Monitor)

1994-01-01

Moller-Plesset perturbation theory is developed to second order for a selection of Kramers restricted Dirac-Hartree-Fock closed and open-shell reference wave functions. The open-shell wave functions considered are limited to those with no more than two electrons in open shells, but include the case of a two-configuration SCF reference. Denominator shifts are included in the style of Davidson's OPT2 method. An implementation which uses unordered integrals with labels is presented, and results are given for a few test cases.
Generalized Hartree-Fock-Bogoliubov approach in the description of many-body systems

International Nuclear Information System (INIS)

Janssen, D.

1979-01-01

The quantum mechanical equation for a group of states connected by large probabilities of transitions to each other, i.e. possessing common internal structure, is found. No phenomenological assumptions about the vibrational or rotational character of these states have been used. The equations obtained here can be understood as a direct generalization of the Hartree-Fock-Bogoliubov equation, this scheme including not only the ground state, but some excited states as well. The question of normalization of the density matrix in the generalized space has been solved and the additional solutions of the problem have been excluded. (author)
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics

Science.gov (United States)

Sok, Jérémy

2016-02-01

The Bogoliubov-Dirac-Fock (BDF) model is a no-photon approximation of quantum electrodynamics. It allows to study relativistic electrons in interaction with the Dirac sea. A state is fully characterized by its one-body density matrix, an infinite rank non-negative projector. We prove the existence of the para-positronium, the bound state of an electron and a positron with antiparallel spins, in the BDF model represented by a critical point of the energy functional in the absence of an external field. We also prove the existence of the dipositronium, a molecule made of two electrons and two positrons that also appears as a critical point. More generally, for any half integer j ∈ 1/2 + Z + , we prove the existence of a critical point of the energy functional made of 2j + 1 electrons and 2j + 1 positrons.
Hartree-Fock+BCS approach to unstable nuclei with the Skyrme force

International Nuclear Information System (INIS)

Tajima, Naoki

2001-01-01

We reanalyze the results of our extensive Hartree-Fock+BCS calculation from new points of view paying attention to the properties of unstable nuclei. The calculation has been done with the Skyrme SIII force for the ground and shape isomeric states of 1029 even-even nuclei ranging 2≤Z≤114. We also discuss the advantages of the employed three-dimensional Cartesian-mesh representation, especially on its remarkably high precision with apparently coarse meshes when applied to atomic nuclei. In Appendices we give the coefficients of finite-point numerical differentiation and integration formulae suitable for Cartesian mesh representation and elucidate the features of each formula and the differences from a method based on the Fourier transformation. (author)

The semi-classical limit of the time dependent Hartree-Fock equation. II. The Wick symbol of the solution

OpenAIRE

Amour, Laurent; Khodja, Mohamed; Nourrigat, Jean

2011-01-01

We study the Wick symbol of a solution of the time dependent Hartree Fock equation, under weaker hypotheses than those needed for the Weyl symbol in the first paper with thesame title. With similar, we prove some kind of Ehrenfest theorem for observables that are not pseudo-differential operators.
Application of the gradient method to Hartree-Fock-Bogoliubov theory

International Nuclear Information System (INIS)

Robledo, L. M.; Bertsch, G. F.

2011-01-01

A computer code is presented for solving the equations of the Hartree-Fock-Bogoliubov (HFB) theory by the gradient method, motivated by the need for efficient and robust codes to calculate the configurations required by extensions of the HFB theory, such as the generator coordinate method. The code is organized with a separation between the parts that are specific to the details of the Hamiltonian and the parts that are generic to the gradient method. This permits total flexibility in choosing the symmetries to be imposed on the HFB solutions. The code solves for both even and odd particle-number ground states, with the choice determined by the input data stream. Application is made to the nuclei in the sd shell using the universal sd-shell interaction B (USDB) shell-model Hamiltonian.
Systematic study of even-even nuclei with Hartree-Fock+BCS method using Skyrme SIII force

Energy Technology Data Exchange (ETDEWEB)

Tajima, Naoki; Takahara, Satoshi; Onishi, Naoki [Tokyo Univ. (Japan). Coll. of Arts and Sciences

1997-03-01

We have applied the Hartree-Fock+BCS method with Skyrme SIII force formulated in a three-dimensional Cartesian-mesh representation to even-even nuclei with 2 {<=} Z {<=} 114. We discuss the results concerning the atomic masses, the quadrupole (m=0, 2) and hexadecapole (m=0, 2, 4) deformations, the skin thicknesses, and the halo radii. We also discuss the energy difference between oblate and prolate solutions and the shape difference between protons and neutrons. (author)
Ab initio Hartree-Fock study on surface desorption process in tritium release

International Nuclear Information System (INIS)

Taniguchi, M.; Tanaka, S.

1998-01-01

Dissociative adsorption of hydrogen on Li 2 O (110) surface has been investigated with ab initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and surface potential energy for H 2 dissociative adsorption were evaluated by calculating the total energy of the system. The calculated results on adsorption heat indicated that H 2 adsorption is endothermic. However, when an oxygen vacancy exists adjacent to the adsorption site, the heat of adsorption became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (orig.)
Application of the RPA method based on the cranked Hartree-Fock-Bogolyubov model in 168Er and 158Dy

International Nuclear Information System (INIS)

Kvasil, J.; Khariev, M.M.; Cwiok, S.; Mikhajlov, I.N.; Khoriev, B.

1984-01-01

The Random Phase Approximation (RPA) based on the Cranked Hartree-Fock-Bogolyubov (CHFB) model is used for the study of low-lying nuclear states near the yrast line in 158 Dy and 168 Er. The relation of the spurious unphysical states connected with the nucleus centre of mass rotational motion to the solutions of RPA equations of motion is cleared up. The calculated level energies and reduced probabilities B(E2) are compared with experimental ones. The dependence of the residual interaction strength constants and the nucleus moment of inertia on the angular momentum is discussed. The experimental characteristics of low-lying states up to approx. 2 MeV are reproduced by the CHFB+RPA model. (author)
Skyrme-Hartree-Fock in the realm of nuclear mean field models

International Nuclear Information System (INIS)

Reinhard, P.G.; Reiss, C.; Maruhn, J.; Bender, M.; Buervenich, T.; Greiner, W.

2000-01-01

We discuss and compare two brands of nuclear mean field models, the Skyrme-Hartree-Fock scheme (SHF) and the relativistic mean field model (RMF). Similarities and differences are worked out on a formal basis and with respect to the models performance in describing nuclear data. The bulk observables of stable nuclei are all described very well. Differences come up when extrapolating to exotic nuclei. The typically larger asymmetry energy in RMF leads to a larger neutron skin. Superheavy nuclei are found to be very sensitive on the single particle levels particularly on the spin orbit splitting. Ground state correlations from collective surface vibrations can have a significant effect on difference observables, as two-nucleon separation energy and two-nucleon shell gap. (author)
Spiral magnetism in the single-band Hubbard model: the Hartree-Fock and slave-boson approaches.

Science.gov (United States)

Igoshev, P A; Timirgazin, M A; Gilmutdinov, V F; Arzhnikov, A K; Irkhin, V Yu

2015-11-11

The ground-state magnetic phase diagram is investigated within the single-band Hubbard model for square and different cubic lattices. The results of employing the generalized non-correlated mean-field (Hartree-Fock) approximation and generalized slave-boson approach by Kotliar and Ruckenstein with correlation effects included are compared. We take into account commensurate ferromagnetic, antiferromagnetic, and incommensurate (spiral) magnetic phases, as well as phase separation into magnetic phases of different types, which was often lacking in previous investigations. It is found that the spiral states and especially ferromagnetism are generally strongly suppressed up to non-realistically large Hubbard U by the correlation effects if nesting is absent and van Hove singularities are well away from the paramagnetic phase Fermi level. The magnetic phase separation plays an important role in the formation of magnetic states, the corresponding phase regions being especially wide in the vicinity of half-filling. The details of non-collinear and collinear magnetic ordering for different cubic lattices are discussed.
Ab-initio Hartree-Fock study of tritium desorption from Li{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Taniguchi, Masaki; Tanaka, Satoru [Tokyo Univ. (Japan). Faculty of Engineering

1998-03-01

Dissociative adsorption of hydrogen on Li{sub 2}O (110) surface has been investigated with ab-initio Hartree-Fock quantum chemical calculation technique. Heat of adsorption and potential energy surface for H{sub 2} dissociative adsorption was evaluated by calculating the total energy of the system. Calculation results on adsorption heat indicated that H{sub 2} adsorption is endothermic. However, when oxygen vacancy exists adjacent to the adsorption sites, heat of adsorption energy became less endothermic and the activation energy required to dissociate the H-H bonding was smaller than that for the terrace site. This is considered to be caused by the excess charge localized near the defect. (author)
Genealogical electronic coupling procedure incorporating the Hartree--Fock interacting space and suitable for degenerate point groups. Application to excited states of BH3

International Nuclear Information System (INIS)

Swope, W.C.; Schaefer, H.F. III; Yarkony, D.R.

1980-01-01

The use of Clebsch--Gordan-type coupling coefficients for finite point groups is applied to the problem of constructing symmetrized N-electron wave functions (configurations) for use by the Hartree--Fock SCF and CI methods of determining electronic wave functions for molecular systems. The configurations are eigenfunctions of electronic spin operators, and transform according to a particular irreducible representation of the relevant group of spatial operations which leave the Born--Oppenheimer Hamiltonian invariant. The method proposed for constructing the configurations involves a genealogical coupling procedure. It is particularly useful for studies of molecules which belong to a group which has multiply degenerate irreducible representations. The advantage of the method is that it results in configurations which are real linear combinations of determinants of real symmetry orbitals. This procedure for constructing configurations also allows for the identification of configurations which have no matrix element of the Hamiltonian with a reference configuration. It is therefore possible to construct a Hartree--Fock interacting space of configurations which can speed the convergence of a CI wave function. The coupling method is applied to a study of the ground and two excited electronic states of BH 3 in its D/sub 3h/ geometry. The theoretical approach involved Hartree--Fock SCF calculations followed by single and double substitution CI calculations, both of which employed double-zeta plus polarization quality basis sets
Extension of the multiconfiguration Hartree-Fock program for continuum functions

International Nuclear Information System (INIS)

Fischer, C.F.; Saha, H.P.

1984-01-01

The wave function of an outer electron coupled to a core, possibly with correlation included in the core, is similar to a multiconfiguration Hartree-Fock (MCHF) wavefunction, except that the radial function of the electron is a continuum function, and different numerical procedures are required for determining it. Only a single continuum function is allowed, and the orbitals defining the wave function of the core and bound channels are assumed to be fixed. The coefficients in the expansion of the wave function of the core are also fixed and are the result of a bound state calculation for the core. Under these assumptions, the equation for the radial wave function of the electron is solved iteratively. The asymptotic phase shift is evaluated. In order to test the accuracy of the procedure, calculations were performed for the scattering of electrons by neutral hydrogen. Some results of a photo-ionization calculation are compared, and for an electron transition in nitrogen
Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Energy Technology Data Exchange (ETDEWEB)

Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin [Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

2015-01-14

Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.
Analytic formulae for the Hartree-Fock order parameter at arbitrary p/q filling factors for the 2DEG in a magnetic field

International Nuclear Information System (INIS)

Cabo Monte Oca, A. de.

1994-07-01

Analytic expressions for order parameters are given for the previously introduced general class of Hartree Fock states at arbitrary filling factors ν=p/q for odd q values. The order parameters are expressed as sums of magnetic translations eigenvalues over the filled single electron states. Simple summation formulae for the band spectra in terms of the same eigenvalues are also presented. The energy per particle at ν=1/3 is calculated for various states differing in the way of filling of the 1/3 of the orbitals. The calculated energies are not competing with the usual CDW results. However the high degree of electron overlapping allows for the next corrections to modify this situation. The discussion suggests these Hartree-Fock Slater determinants as interesting alternatives for the Tao-Thouless parent states which may correct their anomalous symmetry and correlation functions properties. (author). 28 refs
Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII

Science.gov (United States)

Li, Yang; Xu, Xiaokai; Li, Bowen; Jönsson, Per; Chen, Ximeng

2018-06-01

Detailed calculations are performed for 134 fine-structure levels of the 3p63d2, 3p63d4s, 3p53d3 and 3p63d4p configurations in Fe VII using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.
Self-consistent field description of high spin states in rare earth nuclei. [Hartree-Fock-Bogolyubov Theory

Energy Technology Data Exchange (ETDEWEB)

Goodman, A L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

1976-07-12

The Hartree-Fock-Bogolyubov cranking equations are solved for /sup 168/ /sup 170/Yb and /sup 174/Hf. Deformation and pairing properties are both obtained with a G-matrix derived from the Reid soft-core potential. The high spin anomalies are attributed to the disappearance of the neutron pair gap in /sup 168/Yb, the realignment of an isub(13/2) neutron pair in /sup 170/Yb, and a combination of these two mechanisms in /sup 174/Hf. Two bands intersecting at high spin are found for /sup 174/Hf.
Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

International Nuclear Information System (INIS)

Amusia, M.Ya.; Shaginyan, V.R.; Msezane, A.Z.

2003-01-01

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations
Density Functional Theory versus the Hartree-Fock Method: Comparative Assessment

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya.; Shaginyan, V.R. [The Hebrew University, Jerusalem (Israel); Msezane, A.Z. [Clark Atlanta Univ., Atlanta, GA (United States). Center for Theoretical Studies of Physical Systems

2003-12-01

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF method are presented. A way to realize the HF method within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this is impossible without including a specific correlation energy, which is defined by the difference between the sum of the kinetic and exchange energies of a system considered within KS and HF, respectively. It is the nonlocal exchange potential entering the HF equations that generates this correlation energy. We show that the total correlation energy of a finite electron system, which has to include this correlation energy, cannot be obtained from considerations of uniform electron systems. The single-particle excitation spectrum of many-electron systems is related to the eigenvalues of the corresponding KS equations. We demonstrate that this spectrum does not coincide in general with the eigenvalues of KS or HF equations.
Toward a muon-specific electronic structure theory: effective electronic Hartree-Fock equations for muonic molecules.

Science.gov (United States)

Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

2018-02-07

An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

Energy Technology Data Exchange (ETDEWEB)

Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

2015-06-07

The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.
Molecular Structure And Vibrational Frequencies of Tetrafluoro isophthalonitrile By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Ayikoglu, A.

2008-01-01

The molecular structure, vibrational frequencies and corresponding vibrational assignments of tetrafluoro isophthalonitrile (TFPN) in the ground state have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were utilized in the CS symmetry of TFPN. The obtained vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the observed and calculated results showed that the B3LYP method is superior to the HF method for both the vibrational frequencies and geometric parameters
Structure of single-particle nuclear densities from Hartree-Fock theory and model independent analysis

International Nuclear Information System (INIS)

Starodubskij, V.E.; Shaginyan, V.R.

1979-01-01

Friar-Negele method is applied to determine the static densities of neutrons and nuclear matter from the fast proton-nuclei elastic scattering data. This model-independent analysis (MIA) has been carried out for 28 Si, sup(32,34)S, sup(40,42,44,48)Ca, 48 Ti, sup(58,60)Ni, 90 Zr, 208 Pb nuclei. The binding energies, rms radii, densities and scattering cross sections of 1 GeV-proton are calculated in the framework of the Hartree-Fock theory (HF) with Skyrme's interaction. The HF and MIA densities and cross sections have been compared to draw a conclusion on the quality of the HF densities. Calculation of the cross sections has included the spin-orbit interaction with parameters taken from the polarization data

Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.

Science.gov (United States)

Tamayo-Mendoza, Teresa; Kreisbeck, Christoph; Lindh, Roland; Aspuru-Guzik, Alán

2018-05-23

Automatic differentiation (AD) is a powerful tool that allows calculating derivatives of implemented algorithms with respect to all of their parameters up to machine precision, without the need to explicitly add any additional functions. Thus, AD has great potential in quantum chemistry, where gradients are omnipresent but also difficult to obtain, and researchers typically spend a considerable amount of time finding suitable analytical forms when implementing derivatives. Here, we demonstrate that AD can be used to compute gradients with respect to any parameter throughout a complete quantum chemistry method. We present DiffiQult , a Hartree-Fock implementation, entirely differentiated with the use of AD tools. DiffiQult is a software package written in plain Python with minimal deviation from standard code which illustrates the capability of AD to save human effort and time in implementations of exact gradients in quantum chemistry. We leverage the obtained gradients to optimize the parameters of one-particle basis sets in the context of the floating Gaussian framework.
Collapse of the random-phase approximation: Examples and counter-examples from the shell model

International Nuclear Information System (INIS)

Johnson, Calvin W.; Stetcu, Ionel

2009-01-01

The Hartree-Fock approximation to the many-fermion problem can break exact symmetries, and in some cases by changing a parameter in the interaction one can drive the Hartree-Fock minimum from a symmetry-breaking state to a symmetry-conserving state (also referred to as a 'phase transition' in the literature). The order of the transition is important when one applies the random-phase approximation (RPA) to the of the Hartree-Fock wave function: if first order, RPA is stable through the transition, but if second-order, then the RPA amplitudes become large and lead to unphysical results. The latter is known as 'collapse' of the RPA. While the difference between first- and second-order transitions in the RPA was first pointed out by Thouless, we present for the first time nontrivial examples of both first- and second-order transitions in a uniform model, the interacting shell-model, where we can compare to exact numerical results.
Dispersion correction derived from first principles for density functional theory and Hartree-Fock theory.

Science.gov (United States)

Guidez, Emilie B; Gordon, Mark S

2015-03-12

The modeling of dispersion interactions in density functional theory (DFT) is commonly performed using an energy correction that involves empirically fitted parameters for all atom pairs of the system investigated. In this study, the first-principles-derived dispersion energy from the effective fragment potential (EFP) method is implemented for the density functional theory (DFT-D(EFP)) and Hartree-Fock (HF-D(EFP)) energies. Overall, DFT-D(EFP) performs similarly to the semiempirical DFT-D corrections for the test cases investigated in this work. HF-D(EFP) tends to underestimate binding energies and overestimate intermolecular equilibrium distances, relative to coupled cluster theory, most likely due to incomplete accounting for electron correlation. Overall, this first-principles dispersion correction yields results that are in good agreement with coupled-cluster calculations at a low computational cost.
Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

Science.gov (United States)

Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

2014-08-01

Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver
Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory

KAUST Repository

Bučinský, Lukáš

2015-05-11

"Kramers pairs symmetry breaking" is evaluated at the 2-component (2c) Kramers unrestricted and/or general complex Hartree-Fock (GCHF) level of theory, and its analogy with "spin contamination" at the 1-component (1c) unrestricted Hartree-Fock (UHF) level of theory is emphasized. The GCHF "Kramers pairs symmetry breaking" evaluation is using the square of overlaps between the set of occupied spinorbitals with the projected set of Kramers pairs. In the same fashion, overlaps between α and β orbitals are used in the evaluation of "spin contamination" at the UHF level of theory. In this manner, UHF Š2 expectation value is made formally extended to the GCHF case. The directly evaluated GCHF expectation value of the Š2 operator is considered for completeness. It is found that the 2c GCHF Kramers pairs symmetry breaking has a very similar extent in comparison to the 1c UHF spin contamination. Thus higher excited states contributions to the 1c and 2c unrestricted wave functions of open shell systems have almost the same extent and physical consequences. Moreover, it is formally shown that a single determinant wave function in the restricted open shell Kramers case has the expectation value of K2 operator equal to the negative number of open shell electrons, while the eigenvalue of K2 for the series of simple systems (H, He, He*-triplet, Li and Li*-quartet) are found to be equal to minus the square of the number of open shell electrons. The concept of unpaired electron density is extended to the GCHF regime and compared to UHF and restricted open shell Hartree-Fock spin density. The "collinear" and "noncollinear" analogs of spin density at the GCHF level of theory are considered as well. Spin contamination and/or Kramers pairs symmetry breaking, spin populations and spin densities are considered for H2O+, Cl, HCl+, phenoxyl radical (C6H5O) as well as for Cu, Cu2+, Fe and the [OsCl5(1H-pyrazole)]- anion. The 1c and 2c unpaired electron density representation is found
Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VII) HFODD (v2.49t): A new version of the program

International Nuclear Information System (INIS)

Schunck, Nicolas F.; McDonnell, J.; Sheikh, J.A.; Staszczak, A.; Stoitsov, Mario; Dobaczewski, J.; Toivanen, P.

2012-01-01

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.
Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

Science.gov (United States)

King, Andrew W; Baskerville, Adam L; Cox, Hazel

2018-03-13

An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).
Fock exchange in meson theories of nuclei

International Nuclear Information System (INIS)

Bolsterli, M.

1986-01-01

The Fock exchange term in meson field theories of nuclear systems is shown to arise from a two-loop ground-state self-energy diagram. Evaluation of this diagram gives the relativistic or semirelativistic analog of the Fock exchange energy; it differs from the nucleon-nucleon Fock energy in including retardation effects. In finite meson-field theories of nuclear systems, the variational nature of the meson-field analog of the Hartree-Fock energy functional can be further elucidated. 4 refs
Semiclassical approximations in a mean-field theory with collision terms

International Nuclear Information System (INIS)

Galetti, D.

1986-01-01

Semiclassical approximations in a mean-field theory with collision terms are discussed taking the time dependent Hartree-Fock method as framework in the obtainment of the relevant parameters.(L.C.) [pt
A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

Science.gov (United States)

Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

2015-10-01

One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.
Oscillator strength of partially ionized high-Z atom on Hartree-Fock Slater model

International Nuclear Information System (INIS)

Nakamura, S.; Nishikawa, T.; Takabe, H.; Mima, K.

1991-01-01

The Hartree-Fock Slater (HFS) model has been solved for the partially ionized gold ions generated when an intense laser light is irradiated on a gold foil target. The resultant energy levels are compared with those obtained by a simple screened hydrogenic model with l-splitting effect (SHML). It is shown that the energy levels are poorly model by SHML as the ionization level becomes higher. The resultant wave functions are used to evaluate oscillator strength of important line radiations and compared with those obtained by a simple model using hydrogenic wave functions. Its demonstrated that oscillator strength of the 4p-4d and 4d-4f lines are well modeled by the simple method, while the 4-5 transitions such as 4f-5g, 4d-5f, 4p-5d, and 4f-5p forming the so-called N-band emission are poorly modeled and HFS results less strong line emissions. (author)
Structure factors for tunneling ionization rates of molecules: General Hartree-Fock-based integral representation

Science.gov (United States)

Madsen, Lars Bojer; Jensen, Frank; Dnestryan, Andrey I.; Tolstikhin, Oleg I.

2017-07-01

In the leading-order approximation of the weak-field asymptotic theory (WFAT), the dependence of the tunneling ionization rate of a molecule in an electric field on its orientation with respect to the field is determined by the structure factor of the ionizing molecular orbital. The WFAT yields an expression for the structure factor in terms of a local property of the orbital in the asymptotic region. However, in general quantum chemistry approaches molecular orbitals are expanded in a Gaussian basis which does not reproduce their asymptotic behavior correctly. This hinders the application of the WFAT to polyatomic molecules, which are attracting increasing interest in strong-field physics. Recently, an integral-equation approach to the WFAT for tunneling ionization of one electron from an arbitrary potential has been developed. The structure factor is expressed in an integral form as a matrix element involving the ionizing orbital. The integral is not sensitive to the asymptotic behavior of the orbital, which resolves the difficulty mentioned above. Here, we extend the integral representation for the structure factor to many-electron systems treated within the Hartree-Fock method and show how it can be implemented on the basis of standard quantum chemistry software packages. We validate the methodology by considering noble-gas atoms and the CO molecule, for which accurate structure factors exist in the literature. We also present benchmark results for CO2 and for NH3 in the pyramidal and planar geometries.
Axially deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator basis (III) HFBTHO (v3.00): A new version of the program

Science.gov (United States)

Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.

2017-11-01

We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle-hole and particle-particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1 Licensing provisions: GPL v3 Programming language: FORTRAN-95 Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013). Does the new version supersede the previous one: Yes Summary of revisions: 1. the Gogny force in both particle-hole and particle-particle channels was implemented; 2. the nuclear collective inertia at the perturbative cranking approximation was implemented; 3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments; 4. the regularization method of zero-range pairing forces was implemented; 5. the localization functions of the HFB solution were implemented; 6. a MPI interface for large-scale mass table calculations was implemented. Nature of problem:HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton
Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree-Fock.

Science.gov (United States)

Hesselmann, Andreas; Görling, Andreas

2011-01-21

A recently introduced time-dependent exact-exchange (TDEXX) method, i.e., a response method based on time-dependent density-functional theory that treats the frequency-dependent exchange kernel exactly, is reformulated. In the reformulated version of the TDEXX method electronic excitation energies can be calculated by solving a linear generalized eigenvalue problem while in the original version of the TDEXX method a laborious frequency iteration is required in the calculation of each excitation energy. The lowest eigenvalues of the new TDEXX eigenvalue equation corresponding to the lowest excitation energies can be efficiently obtained by, e.g., a version of the Davidson algorithm appropriate for generalized eigenvalue problems. Alternatively, with the help of a series expansion of the new TDEXX eigenvalue equation, standard eigensolvers for large regular eigenvalue problems, e.g., the standard Davidson algorithm, can be used to efficiently calculate the lowest excitation energies. With the help of the series expansion as well, the relation between the TDEXX method and time-dependent Hartree-Fock is analyzed. Several ways to take into account correlation in addition to the exact treatment of exchange in the TDEXX method are discussed, e.g., a scaling of the Kohn-Sham eigenvalues, the inclusion of (semi)local approximate correlation potentials, or hybrids of the exact-exchange kernel with kernels within the adiabatic local density approximation. The lowest lying excitations of the molecules ethylene, acetaldehyde, and pyridine are considered as examples.
The contribution of Skyrme Hartree-Fock calculations to the understanding of the shell model

International Nuclear Information System (INIS)

Zamick, L.

1984-01-01

The authors present a detailed comparison of Skyrme Hartree-Fock and the shell model. The H-F calculations are sensitive to the parameters that are chosen. The H-F results justify the use of effective charges in restricted model space calculations by showing that the core contribution can be large. Further, the H-F results roughly justify the use of a constant E2 effective charge, but seem to yield nucleus dependent E4 effective charges. The H-F can yield results for E6 and higher multipoles, which would be zero in s-d model space calculations. On the other side of the coin in H-F the authors can easily consider only the lowest rotational band, whereas in the shell model one can calculate the energies and properties of many more states. In the comparison some apparent problems remain, in particular E4 transitions in the upper half of the s-d shell
Relativistic Hartree-Bogoliubov description of thorium and uranium isotopes

International Nuclear Information System (INIS)

Naz, Tabassum; Ahmad, Shakeb

2016-01-01

The relativistic Hartree-Bogoliubov (RHB) theory is a relativistic extension of the Hartree-Fock- Bogoliubov theory. It is a unified description of mean-field and pairing correlations and successfully describe the various phenomenon of nuclear structure. In the present work, RHB is applied to study the thorium and uranium isotopes
Quantum mechanics of the fractional-statistics gas: Random-phase approximation

International Nuclear Information System (INIS)

Dai, Q.; Levy, J.L.; Fetter, A.L.; Hanna, C.B.; Laughlin, R.B.

1992-01-01

A description of the fractional-statistics gas based on the complete summation of Hartree, Fock, ladder and bubble diagrams is presented. The superfluid properties identified previously in the random-phase-approximation (RPA) calculation of Fetter, Hanna, and Laughlin [Phys. Rev. B 39, 9679 (1989)] are substantially confirmed. The discrepancy between the RPA sound speed and the Hartree-Fock bulk modulus is found to be eliminated. The unusual Hall-effect behavior is found to vanish for the Bose gas test case but not for the fractional-statistics gas, implying that it is physically correct. Excellent agreement is obtained with the collective-mode dispersion obtained numerically by Xie, He, and Das Sarma [Phys. Rev. Lett. 65, 649 (1990)
Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

Science.gov (United States)

Sert, Y.; Ucun, F.

2013-08-01

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.
Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

Science.gov (United States)

Rolke, J.; Brion, C. E.

1996-06-01

The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.
Molecular Structure And Vibrational Frequencies of 2,3,4 Nitro anilines By Hartree-Fock And Density Functional Theory Calculations

International Nuclear Information System (INIS)

Sert, Y.

2008-01-01

The optimised molecular structure, vibrational frequencies and corresponding vibrational assignments of 2-, 3- and 4- nitro anilines have been calculated using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G (d, p) basis set. The calculations were adapted to the C S symmetries of all the molecules. The calculated vibrational frequencies and geometric parameters (bond lengths and bond angles) were seen to be in good agreement with the experimental data. The comparison of the experimental and theoretical results showed that the HF method is superior to the B3LYP method for both the vibrational frequencies and geometric parameters

A comparison between the adiabatic time dependent Hartree-Fock and the generator coordinate methods for the description of nuclear collective motion

International Nuclear Information System (INIS)

Villars, F.

1975-01-01

The objective of the work is to draw attention to the essential equivalence of the two apparently quite distinct ways of describing nuclear collective dyanmics, the adiabatic time-dependent Hartree-Fock method (ADTHF) on the one hand, and the Generator Coordinate (GC) method on the other hand. To demonstrate this relation, an analysis of the simplest case, in which collective motion is described by a single collective para- meter q(t) is presented. In the ATDHF approach, two self-consistency conditions are obtained; the resultant expressions for the collective potential and kinetic energies represent a special case of the more general results of Baranger and Veneroni. In the G.C. approach to the same system (with the same collective parameter q), the narrow overlap approximation must be made, as the counterpart of the adiabatic approximation in the TDHF method. In its conventional form, the G.C. method leads to a different expression for the collective kinetic energy. It is shown however, that a simple generalization of the G.C.-wave function leads to corrections determined by a variational principle. In leading order, the corrected expression for the collective kinetic energy is identical with the TDHF result In both cases, the collective inertia is determined by a self-consistent cranking formula
Ground state hydrogen conformations and vibrational analysis of 1,2-dihdroxyanthraquinone (alizarin) molecule by AB initio Hartree-Fock and density functional theory calculations

International Nuclear Information System (INIS)

Delta, E.; Ucun, F.; Saglam, A.

2010-01-01

The ground state hydrogen conformations of 1,2-dihydroxyanthraquinone (alizarin) molecule have been investigated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d,p) basis set. The calculations indicate that the compound in the ground state exist with the doubly bonded O atom linked intra molecularly by the two hydrogen bonds. The vibrational analyses of the ground state conformation of the compound were also made and its optimized geometry parameters were given.
Koopmans' theorem in the Hartree-Fock method. General formulation

Science.gov (United States)

Plakhutin, Boris N.

2018-03-01

This work presents a general formulation of Koopmans' theorem (KT) in the Hartree-Fock (HF) method which is applicable to molecular and atomic systems with arbitrary orbital occupancies and total electronic spin including orbitally degenerate (OD) systems. The new formulation is based on the full set of variational conditions imposed upon the HF orbitals by the variational principle for the total energy and the conditions imposed by KT on the orbitals of an ionized electronic shell [B. N. Plakhutin and E. R. Davidson, J. Chem. Phys. 140, 014102 (2014)]. Based on these conditions, a general form of the restricted open-shell HF method is developed, whose eigenvalues (orbital energies) obey KT for the whole energy spectrum. Particular attention is paid to the treatment of OD systems, for which the new method gives a number of unexpected results. For example, the present method gives four different orbital energies for the triply degenerate atomic level 2p in the second row atoms B to F. Based on both KT conditions and a parallel treatment of atoms B to F within a limited configuration interaction approach, we prove that these four orbital energies, each of which is triply degenerate, are related via KT to the energies of different spin-dependent ionization and electron attachment processes (2p)N → (2p ) N ±1. A discussion is also presented of specific limitations of the validity of KT in the HF method which arise in OD systems. The practical applicability of the theory is verified by comparing KT estimates of the ionization potentials I2s and I2p for the second row open-shell atoms Li to F with the relevant experimental data.
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model

International Nuclear Information System (INIS)

Erler, Jochen

2011-01-01

Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for α, β-decay and spontaneous fission in a very wide range with proton numbers 86 ≤ Z ≤ 120 and neutron numbers up to N ∼ 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate β-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute β-transition matrix elements and so to provide an estimation of half-lives. (orig.)
Exploration of (super-)heavy elements using the Skyrme-Hartree-Fock model

Energy Technology Data Exchange (ETDEWEB)

Erler, Jochen

2011-01-31

Motivated by the steadily increasing number of known nuclei and nuclear properties, theories of nuclear structure are presently a field of intense research. This work concentrates on the self-consistent description of nuclei in terms of the Skyrme-Hartree-Fock (SHF) approach. The extrapolation of nuclear shell structure to the region of super-heavy elements (SHE) using the SHF model, the dependence on different parameterization and the influence of collective correlation will be studied. The general scope of this work are large scale calculation for a global survey of properties of SHE like binding energies, separation energies and decay characteristics and lifetimes. These calculations were done in a collaboration with the theory group of the GSI in Darmstadt and have the aim to develop a database of lifetimes and reaction rates for {alpha}, {beta}-decay and spontaneous fission in a very wide range with proton numbers 86 {<=} Z {<=} 120 and neutron numbers up to N {approx} 260 relevant for the astrophysical r-process. The results of this study for example predictions of a possible islands of very stable nuclei and information of favored decay mode for each nuclei are also applicable in the recent experimental synthesis of exotic SHE. For these calculation a framework to calculate {beta}-decay half-lives within the SHF model has been developed and the existing axial SHF code has been extended to compute {beta}-transition matrix elements and so to provide an estimation of half-lives. (orig.)
A constrained approximation for nuclear barrier penetration and fission

International Nuclear Information System (INIS)

Tang, H.H.K.; Negele, J.W.; Massachusetts Inst. of Tech., Cambridge; Massachusetts Inst. of Tech., Cambridge

1983-01-01

An approximation to the time-dependent mean-field theory for barrier penetration by a nucleus is obtained in terms of constrained Hartree-Fock wave functions and a coherent velocity field. A discrete approximation to the continuum theory suitable for practical numerical calculations is presented and applied to three illustrative models. Potential application of the theory to the study of nuclear fission is discussed. (orig.)
Hartree-Fock study of the Anderson metal-insulator transition in the presence of Coulomb interaction: Two types of mobility edges and their multifractal scaling exponents

Science.gov (United States)

Lee, Hyun-Jung; Kim, Ki-Seok

2018-04-01

We investigate the role of Coulomb interaction in the multifractality of Anderson metal-insulator transition, where the Coulomb interaction is treated within the Hartree-Fock approximation, but disorder effects are taken into account exactly. An innovative technical aspect in our simulation is to utilize the Ewald-sum technique, which allows us to introduce the long-range nature of the Coulomb interaction into Hartree-Fock self-consistent equations of order parameters more accurately. This numerical simulation reproduces the Altshuler-Aronov correction in a metallic state and the Efros-Shklovskii pseudogap in an insulating phase, where the density of states ρ (ω ) is evaluated in three dimensions. Approaching the quantum critical point of a metal-insulator transition from either the metallic or insulting phase, we find that the density of states is given by ρ (ω ) ˜|ω| 1 /2 , which determines one critical exponent of the McMillan-Shklovskii scaling theory. Our main result is to evaluate the eigenfunction multifractal scaling exponent αq, given by the Legendre transformation of the fractal dimension τq, which characterizes the scaling behavior of the inverse participation ratio with respect to the system size L . Our multifractal analysis leads us to identify two kinds of mobility edges, one of which occurs near the Fermi energy and the other of which appears at a high energy, where the density of states at the Fermi energy shows the Coulomb-gap feature. We observe that the multifractal exponent at the high-energy mobility edge remains to be almost identical to that of the Anderson localization transition in the absence of Coulomb interactions. On the other hand, we find that the multifractal exponent near the Fermi energy is more enhanced than that at the high-energy mobility edge, suspected to result from interaction effects. However, both the multifractal exponents do not change even if the strength of the Coulomb interaction varies. We also show that the
Nucleon and isobar properties in a relativistic Hartree-Fock calculation with vector Richardson potential and various radial forms for scalar mass terms

International Nuclear Information System (INIS)

Dey, J.; Dey, M.; Mukhopadhyay, G.; Samanta, B.C.

1989-01-01

Mean field models of the nucleon and the delta are established with the two-quark vector Richardson potential along with various prescriptions for a running quark mass. This is taken to be a one-particle operator in the Dirac-Hartree Fock formalism. An effective density dependent one body potential U(ρ) for quarks at a given density ρ inside the nucleon is derived. It shows an interesting structure. Asymptotic freedom and confinement properties are built-in at high and low densities in U (ρ) and the model dependence is restricted to the intermediate desnsities. (author) [pt
Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites

International Nuclear Information System (INIS)

Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.

1994-01-01

This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs
Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

Energy Technology Data Exchange (ETDEWEB)

Garza, Alejandro J.; Jiménez-Hoyos, Carlos A. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

2014-06-28

Several schemes to avoid the double counting of correlations in methods that merge multireference wavefunctions with density functional theory (DFT) are studied and here adapted to a combination of spin-projected Hartree-Fock (SUHF) and DFT. The advantages and limitations of the new method, denoted SUHF+f{sub c}DFT, are explored through calculations on benchmark sets in which the accounting of correlations is challenging for pure SUHF or DFT. It is shown that SUHF+f{sub c}DFT can greatly improve the description of certain molecular properties (e.g., singlet-triplet energy gaps) which are not improved by simple addition of DFT dynamical correlation to SUHF. However, SUHF+f{sub c}DFT is also shown to have difficulties dissociating certain types of bonds and describing highly charged ions with static correlation. Possible improvements to the current SUHF+f{sub c}DFT scheme are discussed in light of these results.
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

International Nuclear Information System (INIS)

West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; Ruedenberg, Klaus

2013-01-01

Through a basis-set-independent web of localizing orbital-transformations, the electronic wave function of a molecule is expressed in terms of a set of orbitals that reveal the atomic structure and the bonding pattern of a molecule. The analysis is based on resolving the valence orbital space in terms of an internal space, which has minimal basis set dimensions, and an external space. In the internal space, oriented quasi-atomic orbitals and split-localized molecular orbitals are determined by new, fast localization methods. The density matrix between the oriented quasi-atomic orbitals as well as the locations of the split-localized orbitals exhibit atomic populations and inter-atomic bonding patterns. A correlation-adapted quasi-atomic basis is determined in the external orbital space. The general formulations are specified in detail for Hartree-Fock wave functions. Applications to specific molecules exemplify the general scheme
Description of plasmon-like band in silver clusters: the importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations.

Science.gov (United States)

Rabilloud, Franck

2014-10-14

Absorption spectra of Ag20 and Ag55(q) (q = +1, -3) nanoclusters are investigated in the framework of the time-dependent density functional theory in order to analyse the role of the d electrons in plasmon-like band of silver clusters. The description of the plasmon-like band from calculations using density functionals containing an amount of Hartree-Fock exchange at long range, namely, hybrid and range-separated hybrid (RSH) density functionals, is in good agreement with the classical interpretation of the plasmon-like structure as a collective excitation of valence s-electrons. In contrast, using local or semi-local exchange functionals (generalized gradient approximations (GGAs) or meta-GGAs) leads to a strong overestimation of the role of d electrons in the plasmon-like band. The semi-local asymptotically corrected model potentials also describe the plasmon as mainly associated to d electrons, though calculated spectra are in fairly good agreement with those calculated using the RSH scheme. Our analysis shows that a portion of non-local exchange modifies the description of the plasmon-like band.
Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme

International Nuclear Information System (INIS)

Theophilou, Iris; Tassi, M.; Thanos, S.

2014-01-01

Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer excitations is a topic that nowadays attracts a lot of scientific attention. In this paper we extend an approach recently introduced for the description of single and double excitations [M. Tassi, I. Theophilou, and S. Thanos, Int. J. Quantum Chem. 113, 690 (2013); M. Tassi, I. Theophilou, and S. Thanos, J. Chem. Phys. 138, 124107 (2013)] to allow for the description of intermolecular charge-transfer excitations. We describe an excitation where an electron is transferred from a donor system to an acceptor one, keeping the excited state orthogonal to the ground state and avoiding variational collapse. These conditions are achieved by decomposing the space spanned by the Hartree-Fock (HF) ground state orbitals into four subspaces: The subspace spanned by the occupied orbitals that are localized in the region of the donor molecule, the corresponding for the acceptor ones and two more subspaces containing the virtual orbitals that are localized in the neighborhood of the donor and the acceptor, respectively. Next, we create a Slater determinant with a hole in the subspace of occupied orbitals of the donor and a particle in the virtual subspace of the acceptor. Subsequently we optimize both the hole and the particle by minimizing the HF energy functional in the corresponding subspaces. Finally, we test our approach by calculating the lowest charge-transfer excitation energies for a set of tetracyanoethylene-hydrocarbon complexes that have been used earlier as a test set for such kind of excitations
Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn-Sham Theory.

Science.gov (United States)

Sharpe, Daniel J; Levy, Mel; Tozer, David J

2018-02-13

Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential, which must be approximated. In the present study, density scaling homogeneity considerations are used to facilitate DEKS calculations on a series of atoms and molecules, leading to three nonlocal approximations to the shifted potential. The first two rely on preliminary Kohn-Sham calculations using a standard generalized gradient approximation (GGA) exchange-correlation functional and the results illustrate the benefit of describing the dominant Hartree component of the shift exactly. A uniform electron gas analysis is used to eliminate the need for these preliminary Kohn-Sham calculations, leading to a potential with an unconventional form that yields encouraging results, providing strong motivation for further research in DEKS theory.
Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

Science.gov (United States)

Cho, Daeheum; Ko, Kyoung Chul; Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi; Nakai, Hiromi; Lee, Jin Yong

2015-01-01

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH&HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

Energy Technology Data Exchange (ETDEWEB)

Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong, E-mail: jinylee@skku.edu [Department of Chemistry, Sungkyunkwan University, Suwon 440-746 (Korea, Republic of); Ikabata, Yasuhiro; Wakayama, Kazufumi; Yoshikawa, Takeshi [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Nakai, Hiromi, E-mail: nakai@waseda.jp [Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555 (Japan); CREST, Japan Science and Technology Agency, Tokyo 102-0075 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)

2015-01-14

The intramolecular magnetic coupling constant (J) of diradical systems linked with five- or six-membered aromatic rings was calculated to obtain the scaling factor (experimental J/calculated J ratio) for various density functional theory (DFT) functionals. Scaling factors of group A (PBE, TPSSh, B3LYP, B97-1, X3LYP, PBE0, and BH and HLYP) and B (M06-L, M06, M06-2X, and M06-HF) were shown to decrease as the amount of Hartree-Fock exact exchange (HFx) increases, in other words, overestimation of calculated J becomes more severe as the HFx increases. We further investigated the effect of HFx fraction of DFT functional on J value, spin contamination, and spin density distributions by comparing the B3LYP analogues containing different amount of HFx. It was revealed that spin contamination and spin densities at each atom increases as the HFx increases. Above all, newly developed BLYP-5 functional, which has 5% of HFx, was found to have the scaling factor of 1.029, indicating that calculated J values are very close to that of experimental values without scaling. BLYP-5 has potential to be utilized for accurate evaluation of intramolecular magnetic coupling constant (J) of diradicals linked by five- or six-membered aromatic ring couplers.
Toward a consistent random phase approximation based on the relativistic Hartree approximation

International Nuclear Information System (INIS)

Price, C.E.; Rost, E.; Shepard, J.R.; McNeil, J.A.

1992-01-01

We examine the random phase approximation (RPA) based on a relativistic Hartree approximation description for nuclear ground states. This model includes contributions from the negative energy sea at the one-loop level. We emphasize consistency between the treatment of the ground state and the RPA. This consistency is important in the description of low-lying collective levels but less important for the longitudinal (e,e') quasielastic response. We also study the effect of imposing a three-momentum cutoff on negative energy sea contributions. A cutoff of twice the nucleon mass improves agreement with observed spin-orbit splittings in nuclei compared to the standard infinite cutoff results, an effect traceable to the fact that imposing the cutoff reduces m * /m. Consistency is much more important than the cutoff in the description of low-lying collective levels. The cutoff model also provides excellent agreement with quasielastic (e,e') data
Conformational and vibrational analysis of 5-hydroxy 2-nitrobenzaldehyde by AB initio hartree-fock, density functional theory calculations

International Nuclear Information System (INIS)

Cinakli, S.; Sert, Y.; Boeyuekata, M.; Ucun, F.

2010-01-01

The vibrational spectra of benzaldehyde and its derivatives have been studied earlier. The substitution of a functional group changes the spectra markedly. Recent spectroscopic studies of the benzaldehyde and their derivatives have been motivated because the vibrational spectra are very useful for understanding of specific biological process and in the analysis of relatively complex systems. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments, the total energy calculations, relative energies, the mean vibrational deviations of the two planar O-cis and O-trans roomers of 5-Hydroxy 2-nitrobenzaldehydes have been calculated using ab initio Hartree Fock (HF) and Density Functional Theory (B3LYP) with 6-311++G(d,p) basis set. All computations have been performed on personal computer using the Gaussian 03 program package. The calculations were adapted to Cs symmetries of all the molecules. The O-trans rotomers with lower energy of all the molecules have been found as preferential rotomers in the ground state.
Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange

KAUST Repository

Wang, Hao

2014-07-01

The metal-insulator transition of VO2 so far has evaded an accurate description by density functional theory. The screened hybrid functional of Heyd, Scuseria and Ernzerhof leads to reasonable solutions for both the low-temperature monoclinic and high-temperature rutile phases only if spin polarization is excluded from the calculations. We explore whether a satisfactory agreement with experiment can be achieved by tuning the fraction of Hartree Fock exchange (α) in the density functional. It is found that two branches of locally stable solutions exist for the rutile phase for 12.5%≤α≤20%. One is metallic and has the correct stability as compared to the monoclinic phase, the other is insulating with lower energy than the metallic branch. We discuss these observations based on the V 3d orbital occupations and conclude that α=10% is the best possible choice for spin-polarized VO2 calculations. © 2014 Elsevier B.V. All rights reserved.
Study of superdeformation at zero spin with Skyrme-Hartree-Fock method

Energy Technology Data Exchange (ETDEWEB)

Takahara, S; Tajima, N; Onishi, N [Tokyo Univ. (Japan)

1998-03-01

Superdeformed (SD) bands have been studied extensively both experimentally and theoretically in the last decade. Since the first observation in {sup 152}Dy in 1986, SD bands have been found in four mass regions, i.e., A {approx} 80, 130, 150 and 190. While these SD bands have been observed only at high spins so far, they may also be present at zero spin like fission isomers in actinide nuclei: The familiar generic argument on the strong shell effect at axis ratio 2:1 does not assume rotations. If non-fissile SD isomers exist at zero spin, they may be utilized to develop new experimental methods to study exotic states, in a similar manner as short-lived high-spin isomers are planned to be utilized as projectiles of fusion reactions in order to populate very high-spin near-yrast states. They will also be useful to test theoretical models whether the models can describe correctly the large deformations of rare-earth nuclei without further complications due to rotations. In this report, we employ the Skyrme-Hartree-Fock method to study the SD states at zero spin. First, we compare various Skyrme force parameter sets to test whether they can reproduce the extrapolated excitation energy of the SD band head of {sup 194}Hg. Second, we systematically search large-deformation solutions with the SkM{sup *} force. The feature of our calculations is that the single-particle wavefunctions are expressed in a three-dimensional-Cartesian-mesh representation. This representation enables one to obtain solutions of various shapes (including SD) without preparing a basis specific to each shape. Solving the mean-field equations in this representation requires, however, a large amount of computation which can be accomplished only with present supercomputers. (author)

Approximate angular momentum projection from cranked intrinsic states

International Nuclear Information System (INIS)

Goodman, A.L.

1979-01-01

High-spin spectra are determined by approximately projecting states of good angular momentum from cranked Hartree-Fock-Bogoliubov (CHFB) wave functions. For each J the projected energy is E/sub PROJ/ approx. = E/sub CHFB/ - (ΔJ) 2 /2 J/sub CHFB/, where the moment of inertia J and the fluctuation ΔJ are spin dependent. For /sup 168,170/Yb and 174 Hf the projected J is less than the CHFB value for all J. Consequently approximate projection increases all yrast excitation energies for these nuclei
Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

Science.gov (United States)

Ramakrishnan, Raghunathan; Dral, Pavlo O; Rupp, Matthias; von Lilienfeld, O Anatole

2015-05-12

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.
Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing.

Science.gov (United States)

Maitra, Rahul; Nakajima, Takahito

2017-11-28

We present an accurate single reference coupled cluster theory in which the conventional Fock operator matrix is suitably dressed to simulate the effect of triple and higher excitations within a singles and doubles framework. The dressing thus invoked originates from a second-order perturbative approximation of a similarity transformed Hamiltonian and induces higher rank excitations through local renormalization of individual occupied and unoccupied orbital lines. Such a dressing is able to recover a significant amount of correlation effects beyond singles and doubles approximation, but only with an economic n 5 additional cost. Due to the inclusion of higher rank excitations via the Fock matrix dressing, this method is a natural improvement over conventional coupled cluster theory with singles and doubles approximation, and this method would be demonstrated via applications on some challenging systems. This highly promising scheme has a conceptually simple structure which is also easily generalizable to a multi-reference coupled cluster scheme for treating strong degeneracy. We shall demonstrate that this method is a natural lowest order perturbative approximation to the recently developed iterative n-body excitation inclusive coupled cluster singles and doubles scheme [R. Maitra et al., J. Chem. Phys. 147, 074103 (2017)].
Perturbation expansions generated by an approximate propagator

International Nuclear Information System (INIS)

Znojil, M.

1987-01-01

Starting from a knowledge of an approximate propagator R at some trial energy guess E 0 , a new perturbative prescription for p-plet of bound states and of their energies is proposed. It generalizes the Rayleigh-Schroedinger (RS) degenerate perturbation theory to the nondiagonal operators R (eliminates a RS need of their diagnolisation) and defines an approximate Hamiltonian T by mere inversion. The deviation V of T from the exact Hamiltonian H is assumed small only after a substraction of a further auxiliary Hartree-Fock-like separable ''selfconsistent'' potential U of rank p. The convergence is illustrated numerically on the anharmonic oscillator example
Axially deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (II) HFBTHO v2.00d: A new version of the program

Science.gov (United States)

Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.

2013-06-01

We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions
Comparison of self-consistent calculations of the static polarizability of atoms and molecules

International Nuclear Information System (INIS)

Moullet, I.; Martins, J.L.

1990-01-01

The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment
Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

Energy Technology Data Exchange (ETDEWEB)

Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)

2015-12-31

We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

Science.gov (United States)

Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

2009-11-01

The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.
Strong semiclassical approximation of Wigner functions for the Hartree dynamics

KAUST Repository

Athanassoulis, Agissilaos; Paul, Thierry; Pezzotti, Federica; Pulvirenti, Mario

2011-01-01

We consider the Wigner equation corresponding to a nonlinear Schrödinger evolution of the Hartree type in the semiclassical limit h → 0. Under appropriate assumptions on the initial data and the interaction potential, we show that the Wigner function is close in L 2 to its weak limit, the solution of the corresponding Vlasov equation. The strong approximation allows the construction of semiclassical operator-valued observables, approximating their quantum counterparts in Hilbert-Schmidt topology. The proof makes use of a pointwise-positivity manipulation, which seems necessary in working with the L 2 norm and the precise form of the nonlinearity. We employ the Husimi function as a pivot between the classical probability density and the Wigner function, which - as it is well known - is not pointwise positive in general.
Time-dependent Hartree approximation and time-dependent harmonic oscillator model

International Nuclear Information System (INIS)

Blaizot, J.P.

1982-01-01

We present an analytically soluble model for studying nuclear collective motion within the framework of the time-dependent Hartree (TDH) approximation. The model reduces the TDH equations to the Schroedinger equation of a time-dependent harmonic oscillator. Using canonical transformations and coherent states we derive a few properties of the time-dependent harmonic oscillator which are relevant for applications. We analyse the role of the normal modes in the time evolution of a system governed by TDH equations. We show how these modes couple together due to the anharmonic terms generated by the non-linearity of the theory. (orig.)
Magnetic structure of a nanoparticle in mean-field approximation

International Nuclear Information System (INIS)

Usov, N.A.; Gudoshnikov, S.A.

2005-01-01

Quantum mechanical Hartree-Fock approximation is used to calculate a magnetic state of a nanoparticle. The cases of ferromagnetic (FM), antiferromagnetic (AFM) and composite particles having an FM core surrounded by an AFM shell are considered in a unified manner. It is shown that effective interaction at the boundary between FM and AFM areas rotates FM and AFM spins perpendicular to each other. The coercive force of a composite particle increases as a function of the AFM shell thickness
Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations

Science.gov (United States)

Ucun, Fatih; Sağlam, Adnan; Güçlü, Vesile

2007-06-01

The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-31G(d, p) basis set level. The calculations were utilized to the CS symmetries of the molecules. The obtained vibrational frequencies and optimised geometric parameters (bond lengths and bond angles) were seen to be well agreement with the experimental data. The used scale factors which have been obtained the ratio of the frequency values of the strongest peaks in the calculated and experimental spectra seem to cause the gained vibrations well corresponding to the experimental ones. Theoretical infrared intensities and Raman activities are also reported.
Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems.

Science.gov (United States)

Huntington, Lee M J; Krupička, Martin; Neese, Frank; Izsák, Róbert

2017-11-07

The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems

Science.gov (United States)

Huntington, Lee M. J.; Krupička, Martin; Neese, Frank; Izsák, Róbert

2017-11-01

The similarity transformed equation of motion coupled-cluster approach is extended for applications to high-spin open-shell systems, within the unrestricted Hartree-Fock (UHF) formalism. An automatic active space selection scheme has also been implemented such that calculations can be performed in a black-box fashion. It is observed that both the canonical and automatic active space selecting similarity transformed equation of motion (STEOM) approaches perform about as well as the more expensive equation of motion coupled-cluster singles doubles (EOM-CCSD) method for the calculation of the excitation energies of doublet radicals. The automatic active space selecting UHF STEOM approach can therefore be employed as a viable, lower scaling alternative to UHF EOM-CCSD for the calculation of excited states in high-spin open-shell systems.
Static correlation beyond the random phase approximation

DEFF Research Database (Denmark)

Olsen, Thomas; Thygesen, Kristian Sommer

2014-01-01

derived from Hedin's equations (Random Phase Approximation (RPA), Time-dependent Hartree-Fock (TDHF), Bethe-Salpeter equation (BSE), and Time-Dependent GW) all reproduce the correct dissociation limit. We also show that the BSE improves the correlation energies obtained within RPA and TDHF significantly...... and confirms that BSE greatly improves the RPA and TDHF results despite the fact that the BSE excitation spectrum breaks down in the dissociation limit. In contrast, second order screened exchange gives a poor description of the dissociation limit, which can be attributed to the fact that it cannot be derived...
Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

NARCIS (Netherlands)

Visscher, L; Dyall, KG

1997-01-01

Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The
Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

Science.gov (United States)

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.
Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves.

Science.gov (United States)

Hermes, Matthew R; Hirata, So

2015-09-14

One-dimensional (1D) solids exhibit a number of striking electronic structures including charge-density wave (CDW) and spin-density wave (SDW). Also, the Peierls theorem states that at zero temperature, a 1D system predicted by simple band theory to be a metal will spontaneously dimerize and open a finite fundamental bandgap, while at higher temperatures, it will assume the equidistant geometry with zero bandgap (a Peierls transition). We computationally study these unique electronic structures and transition in polyyne and all-trans polyacetylene using finite-temperature generalizations of ab initio spin-unrestricted Hartree-Fock (UHF) and spin-restricted coupled-cluster doubles (CCD) theories, extending upon previous work [He et al., J. Chem. Phys. 140, 024702 (2014)] that is based on spin-restricted Hartree-Fock (RHF) and second-order many-body perturbation (MP2) theories. Unlike RHF, UHF can predict SDW as well as CDW and metallic states, and unlike MP2, CCD does not diverge even if the underlying RHF reference wave function is metallic. UHF predicts a gapped SDW state with no dimerization at low temperatures, which gradually becomes metallic as the temperature is raised. CCD, meanwhile, confirms that electron correlation lowers the Peierls transition temperature. Furthermore, we show that the results from all theories for both polymers are subject to a unified interpretation in terms of the UHF solutions to the Hubbard-Peierls model using different values of the electron-electron interaction strength, U/t, in its Hamiltonian. The CCD wave function is shown to encompass the form of the exact solution of the Tomonaga-Luttinger model and is thus expected to describe accurately the electronic structure of Luttinger liquids.
Time dependent mean field approximation to the many-body S-matrix

International Nuclear Information System (INIS)

Alhassid, Y.; Koonin, S.E.

1980-01-01

Time-dependent Hartree-Fock (TDHF) calculations are a good description of some inclusive properties of deep inelastic heavy-ion collisions. The first steps toward a mean-field theory that approximates specific elements of the many-body S matrix are presented. A many-body system with pairwise interactions excited by an external, time-dependent one-body field is considered. The methods are used to solve the forced Lipkin model. The moduli of elastic and excitation amplitudes are plotted. 3 figures
Symbolic computation of the Hartree-Fock energy from a chiral EFT three-nucleon interaction at N2LO

International Nuclear Information System (INIS)

Gebremariam, B.; Bogner, S.K.; Duguet, T.

2010-01-01

We present the first of a two-part Mathematica notebook collection that implements a symbolic approach for the application of the density matrix expansion (DME) to the Hartree-Fock (HF) energy from a chiral effective field theory (EFT) three-nucleon interaction at N 2 LO. The final output from the notebooks is a Skyrme-like energy density functional that provides a quasi-local approximation to the non-local HF energy. In this paper, we discuss the derivation of the HF energy and its simplification in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. Furthermore, a set of steps is described and illustrated on how to extend the approach to other three-nucleon interactions. Program summary: Program title: SymbHFNNN; Catalogue identifier: AEGC v 1 0 ; Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEGC_v1_0.html; Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland; Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html; No. of lines in distributed program, including test data, etc.: 96 666; No. of bytes in distributed program, including test data, etc.: 378 083; Distribution format: tar.gz; Programming language: Mathematica 7.1; Computer: Any computer running Mathematica 6.0 and later versions; Operating system: Windows Xp, Linux/Unix; RAM: 256 Mb; Classification: 5, 17.16, 17.22; Nature of problem: The calculation of the HF energy from the chiral EFT three-nucleon interaction at N 2 LO involves tremendous spin-isospin algebra. The problem is compounded by the need to eventually obtain a quasi-local approximation to the HF energy, which requires the HF energy to be expressed in terms of scalar/vector-isoscalar/isovector parts of the one-body density matrix. The Mathematica notebooks discussed in this paper solve the latter issue. Solution method: The HF energy from the chiral EFT three-nucleon interaction at N 2 LO is cast into a form suitable for an automatic

The O(N) model at nonzero temperature: renormalization of the gap equations in Hartree and large-N approximations

International Nuclear Information System (INIS)

Lenaghan, J.T.; Rischke, D.H.

2000-01-01

The temperature dependence of the sigma meson and pion masses is studied in the framework of the O(N ) model. The Cornwall-Jackiw-Tomboulis formalism is applied to derive gap equations for the masses in the Hartree and large-N approximations. Renormalization of the gap equations is carried out within the cut-off and counter-term renormalization schemes. A consistent renormalization of the gap equations within the cut-off scheme is found to be possible only in the large-N approximation and for a finite value of the cut-off. On the other hand, the counter-term scheme allows for a consistent renormalization of both the large-N and Hartree approximations. In these approximations, the meson masses at a given nonzero temperature depend in general on the choice of the cut-off or renormalization scale. As an application, we also discuss the in-medium on-shell decay widths for sigma mesons and pions at rest. (author)
Approximate relativistic corrections to atomic radial wave functions

International Nuclear Information System (INIS)

Cowan, R.D.; Griffin, D.C.

1976-01-01

The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms. Introduction of the quantum number j is avoided by omitting the spin-orbit term of the Pauli equation. The major relativistic effects, both direct and indirect, are thereby incorporated into the wave functions, while allowing retention of the commonly used nonrelativistic formulation of energy level calculations. The improvement afforded in calculated total binding energies, excitation energies, spin-orbit parameters, and expectation values of r/sub m/ is comparable with that provided by fully relativistic Dirac-Hartree-Fock calculations
Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

Science.gov (United States)

Vikramaditya, Talapunur; Lin, Shiang-Tai

2017-06-05

Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

International Nuclear Information System (INIS)

Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

2015-01-01

The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects
Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

Energy Technology Data Exchange (ETDEWEB)

Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

2015-06-07

The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF{sup −} and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN{sup +}, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.
Hartree-type approximation applied to a phi4 field theory

International Nuclear Information System (INIS)

Chang, S.-J.

1976-01-01

Recently, there has been considerable interest in studying the relativistic field theories by means of nonperturbative method. These studies are partially motivated by the now fashionable physical picture that the hadrons are created from an 'abnormal vacuum state'. This abnormal vacuum state is the ground state associated with a spontaneously broken symmetry and is usually characterized by the non-vanishing expectation value of one or more scale fields. Presently, nearly all understandings of hadrons in the above description are based on semi-classical calculations. It is important to know how significant are the effects of the quantum corrections. Some results on the quantum fluctuations in a phi 4 field theory based in a self-consistent Hartree-type approximation are described. (Auth.)
A importância do método de Hartree no ensino de química quântica

Directory of Open Access Journals (Sweden)

Silmar A. do Monte

2011-01-01

Full Text Available Hartree's original ideas are described. Its connection with electrostatics can be explored in order to decrease the gap between teaching of Physics and Chemistry. As a consequence of its simplicity and connection with electrostatics, it is suggested that Hartree's method should be presented before the Hartree-Fock method. Besides, since the fundamental concepts of indistinguishibility of electrons along with the antissimetry of the wave function are missing in the Hartree's product, the method itself can be used to introduce these concepts. Despite the fact that these features are not included in the trial wavefunction, important qualitatively correct results can be obtained.
Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.. (VII) HFODD (v2.49t): A new version of the program

Science.gov (United States)

Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.

2012-01-01

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution
Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

International Nuclear Information System (INIS)

Lara-Castells, María Pilar de; Mitrushchenkov, Alexander O.; Stoll, Hermann

2015-01-01

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag 2 /graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag 2 /graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications
Correlation corrections to the Hartree-Fock perturbation theory of atomic and molecular properties. Dipole polarizabilities of He, Be and Ne

International Nuclear Information System (INIS)

Sadlej, A.J.

1980-01-01

The problem of the most efficient perturbation calculation of the correlation contributions to atomic and molecular properties is discussed. The method which is based on the coupled Hartree-Fock (CHF) perturbation theory appears to be the most promising one. The CHF-based perturbation theory of correlation effects is applied to the calculation of the second-order correlation contributions to the electric dipole polarizabilities of He, Be and Ne. The numerical approach employed in this paper consists in computing first the electric-field-dependent SCF functions. Then, the field dependent second-order correlation energy is calculated. The electric dipole polarizabilities, accurate through the second-order in correlation, are obtained via the numerical differentiation of the field-dependent energies with respect to the external electric field strength. In order to avoid the use of very large basis sets the so-called electric-field-variant (EFV) orbitals are employed in the present study. The CHF results obtained in this paper are of the same accuracy as the best literature data. In addition of the second-order correlation correction the final values of the electric dipole polarizability differ from the accurate or experimental results by less than a few per cent. (author)
Effective interaction for relativistic mean-field theories of nuclear structure

International Nuclear Information System (INIS)

Ai, H.B.; Celenza, L.S.; Harindranath, A.; Shakin, C.M.

1987-01-01

We construct an effective interaction, which when treated in a relativistic Hartree-Fock approximation, reproduces rather accurately the nucleon self-energy in nuclear matter and the Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations. This effective interaction is constructed by adding Born terms, describing the exchange of pseudoparticles, to the Born terms of the Dirac-Hartree-Fock analysis. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation
Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

Science.gov (United States)

Losilla, Sergio A; Watson, Mark A; Aspuru-Guzik, Alán; Sundholm, Dage

2015-05-12

We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.
The molecular structure and vibrational spectra of N-(2,2-diphenylacetyl)- N'-(naphthalen-1yl)-thiourea by Hartree-Fock and density functional methods

Science.gov (United States)

Arslan, Hakan; Mansuroglu, Demet Sezgin; VanDerveer, Don; Binzet, Gun

2009-04-01

N-(2,2-Diphenylacetyl)- N'-(naphthalen-1yl)-thiourea (PANT) has been synthesized and characterized by elemental analysis, IR spectroscopy and 1H NMR spectroscopy. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, Z = 2 with a = 10.284(2) Å, b = 10.790(2) Å, c = 11.305(2) Å, α = 64.92(3)°, β = 89.88(3)°, γ = 62.99(3)°, V = 983.7(3) Å 3 and Dcalc = 1.339 Mg/m 3. The molecular structure, vibrational frequencies and infrared intensities of PANT were calculated by the Hartree-Fock and density functional theory methods (BLYP and B3LYP) using the 6-31G* basis set. The calculated geometric parameters were compared to the corresponding X-ray structure of the title compound. We obtained 22 stable conformers for the title compound; however Conformer 1 is approximately 9.53 kcal/mol more stable than Conformer 22. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 17. The harmonic vibrations computed for this compound by the B3LYP/6-31G* method are in good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using the VEDA 4 program. A general better performance of the investigated methods was calculated by PAVF 1.0 program.
Some implications of the Hartree product treatment of the quantum nuclei in the ab initio nuclear–electronic orbital methodology

Energy Technology Data Exchange (ETDEWEB)

Gharabaghi, Masumeh [Faculty of Chemical and Petroleum Sciences, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of); Shahbazian, Shant, E-mail: chemist_shant@yahoo.com [Department of Physics, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of)

2016-12-09

In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born–Oppenheimer Nuclear–electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree–Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally. - Highlights: • The Hartree product wavefunction is used for the quantum nuclei of a molecule. • With this wavefunction quantum nuclei may be conceived as quantum oscillators. • Using variational integral, non-Coulomb effective electronic Hamiltonian was derived. • A set of modified Hartree–Fock equations were derived from this Hamiltonian. • The derived equations are equivalent to the multi-component Hartree–Fock equations.
Relativistic Hartree-Bogoliubov description of the halo nuclei

Energy Technology Data Exchange (ETDEWEB)

Meng, J.; Ring, P. [Universitaet Muenchen, Garching (Germany)

1996-12-31

Here the authors report the development of the relativistic Hartree-Bogoliubov theory in coordinate space. Pairing correlations are taken into account by both density dependent force of zero range and finite range Gogny force. As a primary application the relativistic HB theory is used to describe the chain of Lithium isotopes reaching from {sup 6}Li to {sup 11}Li. In contrast to earlier investigations within a relativistic mean field theory and a density dependent Hartree Fock theory, where the halo in {sup 11}Li could only be reproduced by an artificial shift of the 1p{sub 1/2} level close to the continuum limit, the halo is now reproduced in a self-consistent way without further modifications using the scattering of Cooper pairs to the 2s{sub 1/2} level in the continuum. Excellent agreement with recent experimental data is observed.
Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag{sub 2}/graphene

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

2015-09-14

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag{sub 2}/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 103, 263201 (2009)] by including periodic boundary conditions while the dispersion is parametrized via the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)]. Starting with the elementary cluster unit of the target surface (benzene), continuing through the realistic cluster model (coronene), and ending with the periodic model of the extended system, modern ab initio methodologies for intermolecular interactions as well as state-of-the-art van der Waals-corrected density functional-based approaches are put together both to assess the accuracy of the composite scheme and to better characterize the Ag{sub 2}/graphene interaction. The present work illustrates how the combination of DFT and post-HF perspectives may be efficient to design simple and reliable ab initio-based schemes in extended systems for surface science applications.
Calculation of the valence charge density and binding energy in a simple metal according to the neutral atom method: the Hartree-Fock ionic potential

International Nuclear Information System (INIS)

Dagens, L.

1975-01-01

The neutral atom method is generalized in order to deal with a Hartree-Fock nonlocal ionic potential. It is used to test the following metal potential, based upon a theoretical analysis due to Hedin and Lundquist. The true HF potential is used to describe the ionic part and a simple local density scheme (the Gaspar-Kohn-Sham approximation) is used for the valence part. The method is first applied to the calculation of the rigid neutral atom valence density of a few simple metals and the corresponding form factor n(q). The choice of the ionic potential (HF or GKS) is found to have a small but significant effect as far as n(q) is concerned. A comparison with experiment is made for Al and Be, using the available X-rays structure factor measurements. Good agreement is obtained for Al with the recent results of Raccah and Heinrich. No agreement is obtained with the Be results of Brown, although the general behavior of the observed and theoretical n(g) as function of g (reciprocal vector length) are found to be quite similar. The binding energy is calculated for Li, Be, Na, Mg and Al, using the Nozieres-Pines formula for the valence-valence correlation energy. The agreement with observed values is improved considerably when the present (HF+GKS) scheme is used, instead of the HFS completely local density scheme used in a previous work. The remaining discrepancies may be ascribed to the inaccuracy of the NP formula and to the neglect of the whole valence-core correlation energy [fr
Nonlinear many-body reaction theories from nuclear mean field approximations

International Nuclear Information System (INIS)

Griffin, J.J.

1983-01-01

Several methods of utilizing nonlinear mean field propagation in time to describe nuclear reaction have been studied. The property of physical asymptoticity is analyzed in this paper, which guarantees that the prediction by a reaction theory for the physical measurement of internal fragment properties shall not depend upon the precise location of the measuring apparatus. The physical asymptoticity is guaranteed in the Schroedinger collision theory of a scuttering system with translationally invariant interaction by the constancy of the S-matrix elements and by the translational invariance of the internal motion for well-separated fragments. Both conditions are necessary for the physical asymptoticity. The channel asymptotic single-determinantal propagation can be described by the Dirac-TDHF (time dependent Hartree-Fock) time evolution. A new asymptotic Hartree-Fock stationary phase (AHFSP) description together with the S-matrix time-dependent Hartree-Fock (TD-S-HF) theory constitute the second example of a physically asymptotic nonlinear many-body reaction theory. A review of nonlinear mean field many-body reaction theories shows that initial value TDHF is non-asymptotic. The TD-S-HF theory is asymptotic by the construction. The gauge invariant periodic quantized solution of the exact Schroedinger problem has been considered to test whether it includes all of the exact eigenfunctions as it ought to. It did, but included as well an infinity of all spurions solutions. (Kato, T.)
Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)].

Science.gov (United States)

Song, Jong-Won; Hirao, Kimihiko

2015-10-14

Since the advent of hybrid functional in 1993, it has become a main quantum chemical tool for the calculation of energies and properties of molecular systems. Following the introduction of long-range corrected hybrid scheme for density functional theory a decade later, the applicability of the hybrid functional has been further amplified due to the resulting increased performance on orbital energy, excitation energy, non-linear optical property, barrier height, and so on. Nevertheless, the high cost associated with the evaluation of Hartree-Fock (HF) exchange integrals remains a bottleneck for the broader and more active applications of hybrid functionals to large molecular and periodic systems. Here, we propose a very simple yet efficient method for the computation of long-range corrected hybrid scheme. It uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. As a result, the two-Gaussian HF operator, which mimics the shape of the error function operator, reduces computational time dramatically (e.g., about 14 times acceleration in C diamond calculation using periodic boundary condition) and enables lower scaling with system size, while maintaining the improved features of the long-range corrected density functional theory.
Test of a q-fractional V{sup (N-q)} Hartree-Fock potential for the calculation of double photoionization cross sections of neon

Energy Technology Data Exchange (ETDEWEB)

Kilin, V.A. [Tomsk Polytechnic University, Tomsk (Russian Federation); Lazarev, D.V.; Lazarev, Dm.A.; Zelichenko, V.M. [Tomsk Pedagogic University, Tomsk (Russian Federation); Amusia, M. Ya. [A.F. Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Schartner, K.-H. [I Physikalisches Institut, Justus-Liebig-Universitaet, Giessen (Germany); Ehresmann, A.; Schmoranzer, H. [Fachbereich Physik, Universitaet Kaiserslautern, Kaiserslautern (Germany)

2001-10-28

The approach of a parametric V{sup (N-q)} Hartree-Fock potential with fractional q is developed and applied for the first time for the calculation of the double photoionization cross sections of Ne. A minimum of the squared difference between the length-form and velocity-form cross sections is used as a criterion for calculating the values of q. It is found that the minimization procedure leads to a practically exact equality of the length-form and velocity-form cross sections for the Ne III 2s{sup 2}2p{sup 4}[{sup 3}P,{sup 1}D,{sup 1}S], 2s{sup 1}2p{sup 5}[{sup 3}P,{sup 1}P] and 2s{sup 0}2p{sup 6}[{sup 1}S] states in the exciting-photon energy region from the double-ionization threshold up to 325 eV, if q is considered as a function of the exciting-photon energy. The calculated V{sup (N-q)} cross sections are in better agreement with the experimental data than those for the V{sup (N-1)} and V{sup (N-2)} potentials. (author)

Stiffness-constant variation in nickel-based alloys: Experiment and theory

International Nuclear Information System (INIS)

Hennion, M.; Hennion, B.

1979-01-01

Recent measurements of the spin-wave stiffness constant in several nickel alloys at various concentrations are interpreted within a random-phase approximation, coherent-potential approximation (RPA-CPA) band model which uses the Hartree-Fock approximation to treat the intraatomic correlations. We give a theoretical description of the possible impurity states in the Hartree-Fock approximation. This allows the determination of the Hartree-Fock solutions which can account for the stiffness-constant behavior and the magnetic moment on the impurity for all the investigated alloys. For alloys such as NiCr, NiV, NiMo, and NiRu, the magnetizations of which deviate from the Slater-Pauling curve, our determination does not correspond to previous works and is consequently discussed. The limits of the model appear mainly due to local-environment effects; in the case of NiMn, it is found that a ternary-alloy model with some Mn atoms in the antiferromagnetic state can account for both stiffness-constant and magnetization behaviors
Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

Science.gov (United States)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
Some aspects of nuclear dynamics

International Nuclear Information System (INIS)

Gregoire, C.

1987-01-01

First the BBGKY hierarchy of equations is presented; the method developed here lies on a reduction procedure of a many body density distribution function. From the equations, Hartree and Hartree-Fock approximations are deduced, and time dependent Hartree-Fock equation. Then two derivations of a nuclear reaction kinetic equation are presented: the Woldmann-Snider equation and the Botermans-Malfliet equation. The Wigner transformation is used and the Landau-Vlasov equation is studied. (Or Vlasov-Uehling-Uhlenbeck or Boltzmann-Uehling-Uhlenbeck equation). Keypoints of approximate solutions are mentioned. Simulation calculations of phenomenological collisions are shown. Then dynamics of heavy ion reactions is studied from results presented
Quasiparticle method in relativistic mean-field theories of nuclear structure

International Nuclear Information System (INIS)

Ai, H.

1988-01-01

In recent years, in order to understand the success of Dirac phenomenology, relativistic Brueckner-Hartree-Fock (RBHF) theory has been developed. This theory is a relativistic many-body theory of nuclear structure. Based upon the RBHF theory, which is characterized as having no free parameters other than those introduced in fitting free-space nucleon-nucleon scattering data, we construct an effective interaction. This interaction, when treated in a relativistic Hartree-Fock approximation, reproduces, rather accurately, the nucleon self-energy in nuclear matter, Migdal parameters obtained via relativistic Brueckner-Hartree-Fock calculations, and the saturation curves calculated with the full relativistic Brueckner-Hartree-Fock theory. This effective interaction is constructed by adding a number of pseudoparticles to the mesons used to construct one-boson-exchange (OBE) models of the nuclear force. The pseudoparticles have relatively large masses and either real or imaginary coupling constants. (For example, exchange of a pseudo-sigma with an imaginary coupling constant has the effect of reducing the scalar attraction arising from sigma exchange, while exchange of a pseudo-omega with an imaginary coupling constant has the effect of reducing the repulsion arising from omega exchange. The terms beyond the Born term in the case of pion exchange are well simulated by pseudo-sigma exchange with a real coupling constant.) The effective interaction constructed here may be used for calculations of the properties of finite nuclei in a relativistic Hartree-Fock approximation
Recent developments and applications of multi-configuration Hartree-Fock methods. NRCC proceedings No. 10

Energy Technology Data Exchange (ETDEWEB)

Dupuis, M. (ed.)

1981-02-01

Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)
Recent developments and applications of multi-configuration Hartree-Fock methods. NRCC proceedings No. 10

International Nuclear Information System (INIS)

Dupuis, M.

1981-02-01

Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted
Study of the tensor correlation in a neutron-rich sd-shell region with the charge- and parity-projected Hartree-Fock method

International Nuclear Information System (INIS)

Sugimoto, Satoru; Toki, Hiroshi; Ikeda, Kiyomi

2008-01-01

We study the effect of the tensor force on nuclear structure with mean-field and beyond-mean-field methods. An important correlation induced by the tensor force is two-particle-two-hole (2p2h) correlation, which cannot be treated with a usual mean-filed method. To treat the 2p2h tensor correlation, we develop a new framework (charge- and parity-projected Hartree-Fock (CPPHF) method), which is a beyond-mean-field method. In the CPPHF method, we introduce single-particle states with parity and charge mixing. The parity and charge projections are performed on a total wave function before variation. We apply the CPPHF method to oxygen isotopes including neutron-rich ones. The potential energy from the tensor force has the same order of magnitude with that from the LS force and becomes smaller with neutron number, which indicates that excess neutrons do not contribute to the 2p2h tensor correlation significantly. We also study the effect of the tensor force on spin-orbit-splitting (ls-splitting) in a neutron-rich fluorine isotope 23 F. The tensor force reduces the ls-splitting for the proton d-orbits by about 3 MeV. This effect is important to reproduce the experimental value. We also find that the 2p2h tensor correlation does not affect the ls-splitting in 23 F
Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

Energy Technology Data Exchange (ETDEWEB)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.
The trajectory-coherent approximation and the system of moments for the Hartree type equation

Directory of Open Access Journals (Sweden)

V. V. Belov

2002-01-01

Full Text Available The general construction of semiclassically concentrated solutions to the Hartree type equation, based on the complex WKB-Maslov method, is presented. The formal solutions of the Cauchy problem for this equation, asymptotic in small parameter ℏ (ℏ→0, are constructed with a power accuracy of O(ℏ N/2, where N is any natural number. In constructing the semiclassically concentrated solutions, a set of Hamilton-Ehrenfest equations (equations for centered moments is essentially used. The nonlinear superposition principle has been formulated for the class of semiclassically concentrated solutions of Hartree type equations. The results obtained are exemplified by a one-dimensional Hartree type equation with a Gaussian potential.
Mean field approximation versus exact treatment of collisions in few-body systems

International Nuclear Information System (INIS)

Lemm, J.; Weiguny, A.; Giraud, B.G.

1990-01-01

A variational principle for calculating matrix elements of the full resolvent operator for a many-body system is studied. Its mean field approximation results in non-linear equations of Hartree (-Fock) type, with initial and final channel wave functions as driving terms. The mean field equations will in general have many solutions whereas the exact problem being linear, has a unique solution. In a schematic model with separable forces the mean field equations are analytically soluble, and for the exact problem the resulting integral equations are solved numerically. Comparing exact and mean field results over a wide range of system parameters, the mean field approach proves to be a very reliable approximation, which is not plagued by the notorious problem of defining asymptotic channels in the time-dependent mean field method. (orig.)
Self-consistent field with pseudowavefunctions

International Nuclear Information System (INIS)

Szasz, L.

1976-01-01

A computational method is given in which the energy of an atom is computed by using pseudowavefunctions only. The method centers on a model energy expression E/sub M/ which is similar to the Hartree--Fock energy expression, but contains only pseudowavefunctions. A theorem is proved according to which the Hartree--Fock orbitals can be transformed by a linear transformation into a set of uniquely defined pseudowavefunctions which have the property that, when substituted into E/sub M/, this quantity will closely approximate the Hartree--Fock energy E/sub F/. The new method is then formulated by identifying the total energy of an atom with the minimum of E/sub M/. Application of the energy minimum principle leads to a set of equations for the pseudowavefunctions which are similar to but simpler than the Hartree--Fock equations. These equations contain pseudopotentials for which explicit expressions are derived. The possibility of replacing these pseudopotentials by simpler model potentials is discussed, and the criteria for the selection of the model potential are outlined
Microscopic description of low-energy nuclear collisions: review and perspective

International Nuclear Information System (INIS)

Bonche, Paul

2000-01-01

The primary goal of this lecture is a review of the microscopic approaches to nuclear reactions. Semi-phenomenological theories will not be discussed. First the Time-Dependent Hartree-Fock formalism is recalled. The effective nucleon-nucleon interactions used in TDHF calculations are discussed. Applications to collisions are presented in different approximation scheme, one-dimensional dynamics, approximate three-dimensional ones.... Finally two microscopic extensions beyond mean-field are reviewed: the variational principal of Balian and Veneroni and the implementation of residual two-body interactions in the Time-Dependent Density Matrix (TDDM) and the Extended Time-Dependent Hartree-Fock schemes (ET-DHF). (author)
The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

Science.gov (United States)

Roper, Ian P E; Besley, Nicholas A

2016-03-21

The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.
Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.

Science.gov (United States)

Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R

2015-07-14

Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.
Improvement of one-nucleon removal and total reaction cross sections in the Liège intranuclear-cascade model using Hartree-Fock-Bogoliubov calculations

Science.gov (United States)

Rodríguez-Sánchez, Jose Luis; David, Jean-Christophe; Mancusi, Davide; Boudard, Alain; Cugnon, Joseph; Leray, Sylvie

2017-11-01

The prediction of one-nucleon-removal cross sections by the Liège intranuclear-cascade model has been improved using a refined description of the matter and energy densities in the nuclear surface. Hartree-Fock-Bogoliubov calculations with the Skyrme interaction are used to obtain a more realistic description of the radial-density distributions of protons and neutrons, as well as the excitation-energy uncorrelation at the nuclear surface due to quantum effects and short-range correlations. The results are compared with experimental data covering a large range of nuclei, from carbon to uranium, and projectile kinetic energies. We find that the new approach is in good agreement with experimental data of one-nucleon-removal cross sections covering a broad range in nuclei and energies. The new ingredients also improve the description of total reaction cross sections induced by protons at low energies, the production cross sections of heaviest residues close to the projectile, and the triple-differential cross sections for one-proton removal. However, other observables such as quadruple-differential cross sections of coincident protons do not present any sizable sensitivity to the new approach. Finally, the model is also tested for light-ion-induced reactions. It is shown that the new parameters can give a reasonable description of the nucleus-nucleus total reaction cross sections at high energies.
Self-consistent description of the SHFB equations for 112Sn

Science.gov (United States)

Ghafouri, M.; Sadeghi, H.; Torkiha, M.

2018-03-01

The Hartree-Fock (HF) method is an excellent approximation of the closed shell magic nuclei. Pair correlation is essential for the description of open shell nuclei and has been derived for even-even, odd-odd and even-odd nuclei. These effects are reported by Hartree-Fock with BCS (HFBCS) or Hartree-Fock-Bogolyubov (HFB). These issues have been investigated, especially in the nuclear charts, and such studies have been compared with the observed information. We compute observations such as total binding energy, charge radius, densities, separation energies, pairing gaps and potential energy surfaces for neutrons and protons, and compare them with experimental data and the result of the spherical codes. In spherical even-even neutron-rich nuclei are considered in the Skyrme-Hartree-Fock-Bogolyubov (SHFB) method with density-dependent pairing interaction. Zero-range density-dependent interactions is used in the pairing channel. We solve SHF or SHFB equations in the spatial coordinates with spherical symmetry for tin isotopes such as 112Sn. The numerical accuracy of solving equations in the coordinate space is much greater than the fundamental extensions, which yields almost precise results.
A theoretical study on the photoionization of the valence orbitals of phosphine

Directory of Open Access Journals (Sweden)

Nascimento Edmar M.

2006-01-01

Full Text Available We report a theoretical study on the photoionization of phosphine in the static-exchange level and frozen core approximation, using the method of continued fractions. The main subject of the present study is to investigate in which extent the Hartree-Fock description of the target applied to molecular photoionization is valid. Also, the role played by multichannel coupling is analysed. Our study shows that single-channel Hartree-Fock calculations can provide reliable results except for photon energies near the photoionization threshold.
The Calculation of Single-Nucleon Energies of Nuclei by Considering Two-Body Effective Interaction, n(k,ρ, and a Hartree-Fock Inspired Scheme

Directory of Open Access Journals (Sweden)

H. Mariji

2016-01-01

Full Text Available The nucleon single-particle energies (SPEs of the selected nuclei, that is, O16, Ca40, and Ni56, are obtained by using the diagonal matrix elements of two-body effective interaction, which generated through the lowest-order constrained variational (LOCV calculations for the symmetric nuclear matter with the Aυ18 phenomenological nucleon-nucleon potential. The SPEs at the major levels of nuclei are calculated by employing a Hartree-Fock inspired scheme in the spherical harmonic oscillator basis. In the scheme, the correlation influences are taken into account by imposing the nucleon effective mass factor on the radial wave functions of the major levels. Replacing the density-dependent one-body momentum distribution functions of nucleons, n(k,ρ, with the Heaviside functions, the role of n(k,ρ in the nucleon SPEs at the major levels of the selected closed shell nuclei is investigated. The best fit of spin-orbit splitting is taken into account when correcting the major levels of the nuclei by using the parameterized Wood-Saxon potential and the Aυ18 density-dependent mean field potential which is constructed by the LOCV method. Considering the point-like protons in the spherical Coulomb potential well, the single-proton energies are corrected. The results show the importance of including n(k,ρ, instead of the Heaviside functions, in the calculation of nucleon SPEs at the different levels, particularly the valence levels, of the closed shell nuclei.
Electron correlation within the relativistic no-pair approximation

Energy Technology Data Exchange (ETDEWEB)

Almoukhalalati, Adel; Saue, Trond, E-mail: trond.saue@irsamc.ups-tlse.fr [Laboratoire de Chimie et Physique Quantique, UMR 5626 CNRS — Université Toulouse III-Paul Sabatier, 118 route de Narbonne, F-31062 Toulouse (France); Knecht, Stefan [ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland); Jensen, Hans Jørgen Aa. [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M (Denmark); Dyall, Kenneth G. [Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon 97229 (United States)

2016-08-21

This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the “exact” value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the
Knock-on type exchange and the density dependence of an effective interaction

International Nuclear Information System (INIS)

Jeukenne, J.P.; Mahaux, C.

1981-01-01

We investigate the origin of the density-dependence of the strength of an effective interaction previously derived from a Brueckner-Hartree-Fock calculation of the optical-model potential in nuclear matter. From the analysis of a model based on the Hartree-Fock approximation and on a Yukawa interaction with a Majorana exchange component, we study to what extent this dependence derives from the momentum-dependence of the exchange contribution of the knock-on type. The model is also used to discuss zero-range pseudopotential methods for including this knock-on contribution. (orig.)

Tensor decomposition in electronic structure calculations on 3D Cartesian grids

International Nuclear Information System (INIS)

Khoromskij, B.N.; Khoromskaia, V.; Chinnamsetty, S.R.; Flad, H.-J.

2009-01-01

In this paper, we investigate a novel approach based on the combination of Tucker-type and canonical tensor decomposition techniques for the efficient numerical approximation of functions and operators in electronic structure calculations. In particular, we study applicability of tensor approximations for the numerical solution of Hartree-Fock and Kohn-Sham equations on 3D Cartesian grids. We show that the orthogonal Tucker-type tensor approximation of electron density and Hartree potential of simple molecules leads to low tensor rank representations. This enables an efficient tensor-product convolution scheme for the computation of the Hartree potential using a collocation-type approximation via piecewise constant basis functions on a uniform nxnxn grid. Combined with the Richardson extrapolation, our approach exhibits O(h 3 ) convergence in the grid-size h=O(n -1 ). Moreover, this requires O(3rn+r 3 ) storage, where r denotes the Tucker rank of the electron density with r=O(logn), almost uniformly in n. For example, calculations of the Coulomb matrix and the Hartree-Fock energy for the CH 4 molecule, with a pseudopotential on the C atom, achieved accuracies of the order of 10 -6 hartree with a grid-size n of several hundreds. Since the tensor-product convolution in 3D is performed via 1D convolution transforms, our scheme markedly outperforms the 3D-FFT in both the computing time and storage requirements.
Fully discrete Galerkin schemes for the nonlinear and nonlocal Hartree equation

Directory of Open Access Journals (Sweden)

Walter H. Aschbacher

2009-01-01

Full Text Available We study the time dependent Hartree equation in the continuum, the semidiscrete, and the fully discrete setting. We prove existence-uniqueness, regularity, and approximation properties for the respective schemes, and set the stage for a controlled numerical computation of delicate nonlinear and nonlocal features of the Hartree dynamics in various physical applications.
Nuclear structure for the crust of neutron stars and exotic nuclei

International Nuclear Information System (INIS)

Goegelein, Peter

2007-01-01

In this work the Skyrme Hartree-Fock and Relativistic Hartree--Fock approaches have been considered to describe the structure of nuclear systems ranging from finite nuclei, structures in the crust of neutron stars to homogeneous matter. Effects of pairing correlations and finite temperature are also taken into account. The numerical procedure in the cubic box is described for the Skyrme Hartree-Fock as well as the relativistic Hartree-Fock approach. And finally, results for the crust of neutron stars and exotic nuclei are presented and discussed. (orig.)
Nuclear structure for the crust of neutron stars and exotic nuclei

Energy Technology Data Exchange (ETDEWEB)

Goegelein, Peter

2007-07-01

In this work the Skyrme Hartree-Fock and Relativistic Hartree--Fock approaches have been considered to describe the structure of nuclear systems ranging from finite nuclei, structures in the crust of neutron stars to homogeneous matter. Effects of pairing correlations and finite temperature are also taken into account. The numerical procedure in the cubic box is described for the Skyrme Hartree-Fock as well as the relativistic Hartree-Fock approach. And finally, results for the crust of neutron stars and exotic nuclei are presented and discussed. (orig.)
Pramana – Journal of Physics | Indian Academy of Sciences

Indian Academy of Sciences (India)

pp 815-826 Research Articles. Soliton dynamics in a modified Yakushevich model · P C Dash M Panigrahi · More Details Fulltext PDF. pp 827-839 Research Articles. Shape change in Hf, W and Os-isotopes: A non-relativistic Hartree-Fock versus relativistic Hartree approximation · Z Naik B K Sharma T K Jha P Arumugam ...
A microscopic description of nuclear shapes

International Nuclear Information System (INIS)

Bonche, P.

1987-07-01

This talk describes recent three-dimensional self-consistent Hartree-Fock calculations. After an introduction providing the basic approximations and the different symmetries, we present an application to quadrupole deformation. We pursue with a study of octupole deformation properties of 222 Ra and 144 Ba nuclei for which states of good (positive and negative) parity are projected out. Finally we discuss an extension to the study of rotation and high-spin states with the cranked self-consistent Hartree-Fock method. As an example, the 24 Mg nucleus is studied as a function of angular momentum from ground state up to fission
Zeroth order regular approximation approach to electric dipole moment interactions of the electron

Science.gov (United States)

Gaul, Konstantin; Berger, Robert

2017-07-01

A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.
Some notes on time dependent Thomas Fermi approximation

International Nuclear Information System (INIS)

Holzwarth, G.

1979-01-01

The successful use of effective density-dependent potentials in static Hartree-Fock calculations for nuclear ground-state properties has led to the question whether it is possible to obtain significant further simplification by approximating also the kinetic energy part of the ground state energy by a functional of the local density alone. The great advantage of such an approach is that its complexity is independent of particle number; the size of the system enters only through parameters, Z and N. The simple 'extended Thomas Fermi' functionals are based on the assumption of a spherically symmetric local Fermi surface throughout the nucleus and they represent the 'liquid drop' part of the static total energy. Given this static formalism which is solved directly for the local density without considering individual particles one might ask for a possible dynamical extension in the same sense as TDHF is a dynamical extension of the static HF approach. The aim of such a Time Dependent Thomas Fermi (TDTF) approximation would be to determine directly the time-dependent local single-particle density from given initial conditions and the single-particle current density without following each particle on its individual orbit
Random-phase-approximation approach to optical and magnetic excitations in the two-dimensional multiband Hubbard model

International Nuclear Information System (INIS)

Yonemitsu, K.; Bishop, A.R.

1992-01-01

As a convenient qualitative approach to strongly correlated electronic systems, an inhomogeneous Hartree-Fock plus random-phase approximation is applied to response functions for the two-dimensional multiband Hubbard model for cuprate superconductors. A comparison of the results with those obtained by exact diagonalization by Wagner, Hanke, and Scalapino [Phys. Rev. B 43, 10 517 (1991)] shows that overall structures in optical and magnetic particle-hole excitation spectra are well reproduced by this method. This approach is computationally simple, retains conceptual clarity, and can be calibrated by comparison with exact results on small systems. Most importantly, it is easily extended to larger systems and straightforward to incorporate additional terms in the Hamiltonian, such as electron-phonon interactions, which may play a crucial role in high-temperature superconductivity
An exactly soluble Hartree problem in an external potential

International Nuclear Information System (INIS)

Gunn, J.C.; Gunn, J.M.F.

1987-09-01

The problem of N bosons interacting with each other via repulsive delta function interactions and with an external, attractive, delta function potential is solved within the Hartree approximation, exactly. It is found that if the interparticle interactions are above a certain value, there is no bound state. Thus the bound state does not just expand to compensate for the increase in the repulsive Hartree potential. Moreover as the interaction strength is increased to that value, the ground state wave function develops a pole at the position of the attractive potential. (author)
Activities of the theoretical nuclear physics group of the Atomic Energy National Commission

International Nuclear Information System (INIS)

Reich, S.L.

1982-01-01

The theoretical studies that have been made in the Atomic Energy National Commission of Argentina about nuclear reactions, nuclear field theories, boson techniques and Hartree-Fock approximation, etc., are reported. (L.C.) [pt
Polarisabilities and shielding factors for He, Ne and Ar

International Nuclear Information System (INIS)

McEachran, R.P.; Ryman, A.G.; Stauffer, A.D.

1977-01-01

Multipole polarisabilities and shielding factors for helium, neon and argon have been calculated accurately in the coupled Hartree-Fock approximation. A shell by shell analysis is given for the first four multipoles. (author)
On the physical interpretation of the nuclear molecular orbital energy.

Science.gov (United States)

Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

2017-06-07

Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.
Attractive electron-electron interactions within robust local fitting approximations.

Science.gov (United States)

Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo

2013-06-30

An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all Hartree-Fock and Kohn-Sham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. Copyright © 2013 Wiley Periodicals, Inc.
Coulomb displacement energies in relativistic and non-relativistic self-consistent models

International Nuclear Information System (INIS)

Marcos, S.; Savushkin, L.N.; Giai, N. van.

1992-03-01

Coulomb displacement energies in mirror nuclei are comparatively analyzed in Dirac-Hartree and Skyrme-Hartree-Fock models. Using a non-linear effective Lagrangian fitted on ground state properties of finite nuclei, it is found that the predictions of relativistic models are lower than those of Hartree-Fock calculations with Skyrme force. The main sources of reduction are the kinetic energy and the Coulomb-nuclear interference potential. The discrepancy with the data is larger than in the Skyrme-Hartree-Fock case. (author) 24 refs., 3 tabs
A systematic study of the octupole correlations in the lanthanides with realistic forces

International Nuclear Information System (INIS)

Egido, J.L.; Robledo, L.M.

1992-01-01

We have performed a systematic study of the octupole degree of freedom in the nuclei 140 Ba, 142-150 deg Ce, 144-152 Nd and 146-154 Sm. The static properties (ground state deformations, energy gaps, dipole moments, etc.) have been analyzed within the Hartree-Fock plus BCS approximation (HFBCS); for the dynamical ones (energy splittings, transition probabilities, etc.) the adiabatic time-dependent Hartree-Fock plus zero point energy in the cranking approximation (ATDHF+ZPE) has been applied. In both approximations the realistic density-dependent Gogny force has been used. In our parameter-free calculations we are able to describe very well the whole experimental systematic of energy splittings and B(E1), among others. The flatness of the whole experimental systematic of energy splittings and B(E1), among others. The flatness of the potential energy of some nuclei makes the mean field approach unreliable for such nuclei. (orig.)
Functional approach to a time-dependent self-consistent field theory

International Nuclear Information System (INIS)

Reinhardt, H.

1979-01-01

The time-dependent Hartree-Fock approximation is formulated within the path integral approach. It is shown that by a suitable choice of the collective field the classical equation of motion of the collective field coincides with the time-dependent Hartree (TDH) equation. The consideration is restricted to the TDH equation, since the exchange terms do not appear in the functional approach on the same footing as the direct terms
Transition mechanism of nuclear phase

International Nuclear Information System (INIS)

Kubo, T.; Sakata, F.; Marumori, T.; Iwasawa, K.; Hashimoto, Y.

1993-01-01

A general theory capable of exploring the microscopic structure of the time-dependent Hartree-Fock (TDHF) manifold is summarized. It is discussed that each stable fixed point in the TDHF-manifold represents a dynamical stable mean-field which is not reached by means of the conventional static Hartree-Fock (HF) or constrained Hartree-Fock (CHF) theories. A feasibility of the theory is shown by applying it to a simple model Hamiltonian. (orig.)
A density functional study of backbone structures of polydiacetylene: destabilization of butatriene structure

International Nuclear Information System (INIS)

Katagiri, Hideki; Shimoi, Yukihiro; Abe, Shuji

2004-01-01

Backbone structures of polydiacetylene are studied with first-principles electronic structure method using plane-waves within generalized gradient approximation (GGA) of density functional theory. In spin-restricted calculations a coarse k-point sampling gives a potential energy curve with two local minima corresponding to acetylene and butatriene structures. However, the potential barrier between the two structures rapidly decreases with increasing number of k-points, which results in destabilization of the butatriene structure. Spin polarization effects also destabilize the butatriene structure, inducing atom-centered spin-density-wave state. These potential energies were compared with those obtained by Hartree-Fock, density functional within local density approximation (LDA) and GGA, and hybrid density functional methods using a gaussian basis set. The comparison shows that the density functional methods within LDA and GGA favor the destabilization of the butatriene structure in contrast to the Hartree-Fock method
Deformation properties of osmium, platinum, mercury isotopes from self-consistent calculations: influence of the pairing treatment

International Nuclear Information System (INIS)

Sauvage-Letessier, J.; Quentin, P.; Flocard, H.

1981-01-01

The deformation properties of several isotopes of the elements Os, Pt and Hg have been computed by means of Hartree-Fock plus BCS calculations. The Hartree-Fock potential has been derived from the Skyrme interaction S III. Two approximations have been used for the treatment of pairing correlations: the constant (versus deformation) gap method and the constant (versus deformation) pairing matrix element method. A good agreement with experimental data is obtained for ground state deformation properties except for the exact location of the prolate-oblate transition as a function of the neutron number. For one nucleus 184 Hg, the pairing matrix elements have been calculated from the Gogny interaction D1, in order to study their single particle state- and deformation-dependence. From these results, the validity of the two approximations used for pairing correlations, is discussed

Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

Science.gov (United States)

Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

2011-04-15

The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.
Iterative scheme for electronic systems: using one-electron Green's functions

International Nuclear Information System (INIS)

Hyslop, J.; Rees, D.

1976-01-01

An iterative generalization of the minimum principle proposed for electronic systems by Hall, Hyslop, and Rees is investigated. It is shown that this generalization still retains the advantage of using members of a larger class of trial wave functions, for example those with discontinuities, as initial approximations to the wave functions. This scheme has the advantage that, at each stage of iteration, an upper bound is obtained which is at least as good as that obtained previously. The theory is first applied to the hydrogen atom. It is then adapted to estimate the Hartree--Fock energy of the helium atom, the Hartree--Fock limit being obtained after a relatively small number of iterations
Gogny interactions with tensor terms

Energy Technology Data Exchange (ETDEWEB)

Anguiano, M.; Lallena, A.M.; Bernard, R.N. [Universidad de Granada, Departamento de Fisica Atomica, Molecular y Nuclear, Granada (Spain); Co' , G. [INFN, Lecce (Italy); De Donno, V. [Universita del Salento, Dipartimento di Matematica e Fisica ' ' E. De Giorgi' ' , Lecce (Italy); Grasso, M. [Universite Paris-Sud, Institut de Physique Nucleaire, IN2P3-CNRS, Orsay (France)

2016-07-15

We present a perturbative approach to include tensor terms in the Gogny interaction. We do not change the values of the usual parameterisations, with the only exception of the spin-orbit term, and we add tensor terms whose only free parameters are the strengths of the interactions. We identify observables sensitive to the presence of the tensor force in Hartree-Fock, Hartree-Fock-Bogoliubov and random phase approximation calculations. We show the need of including two tensor contributions, at least: a pure tensor term and a tensor-isospin term. We show results relevant for the inclusion of the tensor term for single-particle energies, charge-conserving magnetic excitations and Gamow-Teller excitations. (orig.)
Orbital correlation effects. II. Potential curve and ionization potential of boron hydride

International Nuclear Information System (INIS)

Mehler, E.L.; Van der Vele, G.A.; Nieuwpoort, W.C.

1975-01-01

With the help of the independent pair-potential approximation (IPPA) the valence-shell correlation effects in BH have been calculated at nine internuclear separations. The results are compared with several other methods, including the coupled electron pair approximation (CEPA) and a full configuration interaction expansion. The stability of the IPPA against a unitary transformation of the occupied orbitals has also been investigated, and it is shown that the IPPA is nearly invariant against such transformations. The Dunham procedure has been applied to the results, and the spectroscopic constants obtained from the various approximations are compared. It is furthermore demonstrated that many of the defects present in the Hartree--Fock part of the potential curve and arising from the use of medium-quality basis sets can be eliminated by combining the correlation results with Hartree--Fock results from good-quality basis sets and reapplying the Dunham procedure. Finally the IPPA has been applied to BH + , and the first vertical ionization potential of BH was determined
State-of-the-art for multiconfiguration Dirac-Fock calculations

International Nuclear Information System (INIS)

Desclaux, J.P.

1981-01-01

The approximations involved in almost all relativistic calculations are analyzed and one of the most advanced methods, the multiconfiguration Dirac-Fock (MCDF) one, available to carry out high quality atomic calculations for bound states is discussed
On the validity of microscopic calculations of double-quantum-dot spin qubits based on Fock-Darwin states

Science.gov (United States)

Chan, GuoXuan; Wang, Xin

2018-04-01

We consider two typical approximations that are used in the microscopic calculations of double-quantum dot spin qubits, namely, the Heitler-London (HL) and the Hund-Mulliken (HM) approximations, which use linear combinations of Fock-Darwin states to approximate the two-electron states under the double-well confinement potential. We compared these results to a case in which the solution to a one-dimensional Schr¨odinger equation was exactly known and found that typical microscopic calculations based on Fock-Darwin states substantially underestimate the value of the exchange interaction, which is the key parameter that controls the quantum dot spin qubits. This underestimation originates from the lack of tunneling of Fock-Darwin states, which is accurate only in the case with a single potential well. Our results suggest that the accuracies of the current two-dimensional molecular- orbit-theoretical calculations based on Fock-Darwin states should be revisited since underestimation could only deteriorate in dimensions that are higher than one.
Self-consistent embedded-cluster calculations of the electronic structure of alkaline earth fluorides in the Hartree-Fock-Slater approximation

International Nuclear Information System (INIS)

Amaral, N.C.; Maffeo, B.; Guenzburger, D.J.R.

1982-01-01

Molecular orbitals calculations were performed for clusters representing the CaF 2 , SrF 2 and BaF 2 ionic crystals. The discrete variational method was employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of neighbour ions in the infinite crystal. The results obtained were used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons were made with existing band structure calculations. (Author) [pt
When Density Functional Approximations Meet Iron Oxides.

Science.gov (United States)

Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

2016-10-11

Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.
Compton scattering study of electron momentum distribution in lithium fluoride using 662 keV gamma radiations

Science.gov (United States)

Vijayakumar, R.; Shivaramu; Ramamurthy, N.; Ford, M. J.

2008-12-01

Here we report the first ever 137Cs Compton spectroscopy study of lithium fluoride. The spherical average Compton profiles of lithium fluoride are deduced from Compton scattering measurements on poly crystalline sample at gamma ray energy of 662 keV. To compare the experimental data, we have computed the spherical average Compton profiles using self-consistent Hartree-Fock wave functions employed on linear combination of atomic orbital (HF-LCAO) approximation. The directional Compton profiles and their anisotropic effects are also calculated using the same HF-LCAO approximation. The experimental spherical average profiles are found to be in good agreement with the corresponding HF-LCAO calculations and in qualitative agreement with Hartree-Fock free atom values. The present experimental isotropic and calculated directional profiles are also compared with the available experimental isotropic and directional Compton profiles using 59.54 and 159 keV γ-rays.
Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

Science.gov (United States)

Ikabata, Yasuhiro; Aiba, Risa; Iwanade, Toru; Nishizawa, Hiroaki; Wang, Feng; Nakai, Hiromi

2018-05-01

We report theoretical calculations of positron-electron annihilation spectra of noble gas atoms and small molecules using the nuclear orbital plus molecular orbital method. Instead of a nuclear wavefunction, the positronic wavefunction is obtained as the solution of the coupled Hartree-Fock or Kohn-Sham equation for a positron and the electrons. The molecular field is included in the positronic Fock operator, which allows an appropriate treatment of the positron-molecule repulsion. The present treatment succeeds in reproducing the Doppler shift, i.e., full width at half maximum (FWHM) of experimentally measured annihilation (γ-ray) spectra for molecules with a mean absolute error less than 10%. The numerical results indicate that the interpretation of the FWHM in terms of a specific molecular orbital is not appropriate.
A scalable implementation of RI-SCF on parallel computers

International Nuclear Information System (INIS)

Fruechtl, H.A.; Kendall, R.A.; Harrison, R.J.

1996-01-01

In order to avoid the integral bottleneck of conventional SCF calculations, the Resolution of the Identity (RI) method is used to obtain an approximate solution to the Hartree-Fock equations. In this approximation only three-center integrals are needed to build the Fock matrix. It has been implemented as part of the NWChem package of portable and scalable ab initio programs for parallel computers. Utilizing the V-approximation, both the Coulomb and exchange contribution to the Fock matrix can be calculated from a transformed set of three-center integrals which have to be precalculated and stored. A distributed in-core method as well as a disk based implementation have been programmed. Details of the implementation as well as the parallel programming tools used are described. We also give results and timings from benchmark calculations
Ab initio Hartree-Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule.

Science.gov (United States)

Taşal, Erol; Kumalar, Mustafa

2012-09-01

In this work, the experimental and theoretical spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule (abbreviated as 5CMOT) are studied. The molecular geometry and vibrational frequencies are calculated in the ground state of molecule using ab initio Hartree-Fock (HF) and Density Function Theory (DFT) methods with 6-311++G(d,p), 6-31G++(d,p), 6-31G(d,p), 6-31G(d) and 6-31G basis sets. Three staggered stable conformers were observed on the torsional potential energy surfaces. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes calculated. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The theoretical results showed an excellent agreement with the experimental values. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2012 Elsevier B.V. All rights reserved.
Symplectic manifolds, coadjoint orbits, and Mean Field Theory

International Nuclear Information System (INIS)

Rosensteel, G.

1986-01-01

Mean field theory is given a geometrical interpretation as a Hamiltonian dynamical system. The Hartree-Fock phase space is the Grassmann manifold, a symplectic submanifold of the projective space of the full many-fermion Hilbert space. The integral curves of the Hartree-Fock vector field are the time-dependent Hartree-Fock solutions, while the critical points of the energy function are the time-independent states. The mean field theory is generalized beyond determinants to coadjoint orbit spaces of the unitary group; the Grassmann variety is the minimal coadjoint orbit
Roothaan approach in the thermodynamic limit

Science.gov (United States)

Gutierrez, G.; Plastino, A.

1982-02-01

A systematic method for the solution of the Hartree-Fock equations in the thermodynamic limit is presented. The approach is seen to be a natural extension of the one usually employed in the finite-fermion case, i.e., that developed by Roothaan. The new techniques developed here are applied, as an example, to neutron matter, employing the so-called V1 Bethe "homework" potential. The results obtained are, by far, superior to those that the ordinary plane-wave Hartree-Fock theory yields. NUCLEAR STRUCTURE Hartree-Fock approach; nuclear and neutron matter.
Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

Science.gov (United States)

Lao, Ka Un; Herbert, John M

2012-03-22

We report third-order symmetry-adapted perturbation theory (SAPT) calculations for several dimers whose intermolecular interactions are dominated by induction. We demonstrate that the single-exchange approximation (SEA) employed to derive the third-order exchange-induction correction (E(exch-ind)((30))) fails to quench the attractive nature of the third-order induction (E(ind)((30))), leading to one-dimensional potential curves that become attractive rather than repulsive at short intermolecular separations. A scaling equation for (E(exch-ind)((30))), based on an exact formula for the first-order exchange correction, is introduced to approximate exchange effects beyond the SEA, and qualitatively correct potential energy curves that include third-order induction are thereby obtained. For induction-dominated systems, our results indicate that a "hybrid" SAPT approach, in which a dimer Hartree-Fock calculation is performed in order to obtain a correction for higher-order induction, is necessary not only to obtain quantitative binding energies but also to obtain qualitatively correct potential energy surfaces. These results underscore the need to develop higher-order exchange-induction formulas that go beyond the SEA. © 2012 American Chemical Society
Application of the random phase approximation to some atoms with ns2 ground state configurations

International Nuclear Information System (INIS)

Wright, L.A.

1975-01-01

Atomic bound state properties such as excitation energies and oscillator strengths were calculated by the Random Phase Approximation (RPA), also known as the Time Dependent Hartree-Fock Approximation (TDHFA). The RPA is equivalent to describing excited states as the creation of particle-hole pairs and the application to atoms is important for two reasons: the wide range of densities in an atom will cause the physical interpretation and mathematical approximations to be much different than with a uniform density system, such as an electron gas; this method could detect the existence of collective states in atoms similar to those responsible for the giant dipole resonances in nuclei. The method is shown to be superior to the H-F method in three basic ways: (1) The RPA contains explicit correlations between the excited and ground states. These are not included in the H-F theory. One can apply this method to large atoms since only these correlations are explicitly included. (2) The RPA calculates excitation energies directly without recourse to highly correlated ground state wavefunctions. This is in contrast to the method of configuration mixing which is known to have slow convergence properties. (3) Oscillator strengths and photoionization cross sections can be calculated by finding the eigenvectors corresponding excitation energy eigenvalues. The strength of the RPA is that the excitation energies and oscillator strengths, which are relative quantities, are calculated directly. The results for the oscillator strengths show an improvement of up to 45 percent over the H-F values and an improvement over the RPA done with Hartree wavefunctions by as much as 65 percent. The work was limited to atoms with an ns 2 ground state configuration. These atoms were He, Be, Mg and Ca
Lattice Dynamics of Beryllium from a First-Principles Nonlocal Pseudopotential Approach

DEFF Research Database (Denmark)

Walter, F. King; Cutler, P. H.

1970-01-01

dielectric-screening function employing the Kohn-Sham approximation for exchange among the conduction electrons. The energy-wave-number characteristic F(q) is constructed from the Hartree-Fock-Slater (HFS) wave function for Be++; this is used to calculate the phonon dispersion relations in the [0001], [011̅...
Long-range-corrected Rung 3.5 density functional approximations

Science.gov (United States)

Janesko, Benjamin G.; Proynov, Emil; Scalmani, Giovanni; Frisch, Michael J.

2018-03-01

Rung 3.5 functionals are a new class of approximations for density functional theory. They provide a flexible intermediate between exact (Hartree-Fock, HF) exchange and semilocal approximations for exchange. Existing Rung 3.5 functionals inherit semilocal functionals' limitations in atomic cores and density tails. Here we address those limitations using range-separated admixture of HF exchange. We present three new functionals. LRC-ωΠLDA combines long-range HF exchange with short-range Rung 3.5 ΠLDA exchange. SLC-ΠLDA combines short- and long-range HF exchange with middle-range ΠLDA exchange. LRC-ωΠLDA-AC incorporates a combination of HF, semilocal, and Rung 3.5 exchange in the short range, based on an adiabatic connection. We test these in a new Rung 3.5 implementation including up to analytic fourth derivatives. LRC-ωΠLDA and SLC-ΠLDA improve atomization energies and reaction barriers by a factor of 8 compared to the full-range ΠLDA. LRC-ωΠLDA-AC brings further improvement approaching the accuracy of standard long-range corrected schemes LC-ωPBE and SLC-PBE. The new functionals yield highest occupied orbital energies closer to experimental ionization potentials and describe correctly the weak charge-transfer complex of ethylene and dichlorine and the hole-spin distribution created by an Al defect in quartz. This study provides a framework for more flexible range-separated Rung 3.5 approximations.
Green's functions in quantum chemistry II - Improving the Σ perturbation approach

International Nuclear Information System (INIS)

Sebastian, K.L.; Narayanan, P.; Rama Varma, K.T.

1978-01-01

Two methods, which are expected to lead to results better than those of the Σ perturbation approach given earlier are investigated. Within the algebraic approximation, the methods are applied to the hydrogen molecule and to ethylene in the Pariser-Parr-Pople (PPP) approximation. Both the methods are seen to suffer from the defect of not conserving the number of particles in the system. The methods are (a) the use of a partitioning other than Hartree-Fock. Due to the non-conservation of particle number, the method does not seem to be suited for the calculation of the ground state energy, but it gives good results for ionisation potentials. The investigation reveals that the only partitioning which conserves the number of particles is the Hartree-Fock partitioning (b) the renormalised Σ perturbation method, suggested by Csnak and others. For ethylene in the PPP approximation, the method does conserve the number of particles (but not in general). However, the energy obtained is not as good as that in the Σ perturbation method. This method therefore seems to be of limited applicability in molecular calculations. (author)
Atomic structure investigation of ionized krypton

International Nuclear Information System (INIS)

Kotze, P.B.

1981-12-01

The experimental lifetimes of ionized Krypton are discussed. Theoretical, the Coulomb approximation proves to be a reliable tool for the performance of calculations in Krypton II, where in general good agreement between experimental and theoretical lifetimes is reached, but its vulnerability is exposed in the case of Krypton III, where only results concerning levels with a 4p 3 ( 4 S 0 ) parent core can be obtained. Although the single configuration Hartree-Fock approximation turns out to be an adequate way of obtaining wave functions of excited states in Krypton III, cancellation effects resulting from configuration-interaction mixing, make the calculated transition probabilities in Krypton II less reliable. Previous work on configuration-interaction effects in the spectrum of Krypton II (El 76a, El 76b) reveals that good agreement between experimental and theoretical results can be obtained. A systematic theoretical analysis based on the multi-configurarion Hartree-Fock approximation to account for configuration-interaction effects should contribute a great deal to the existing knowledge of the energy spectra of ionized atoms

Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

International Nuclear Information System (INIS)

Perdew, J.P.; Levy, M.; Painter, G.S.; Wei, S.; Lagowski, J.B.

1988-01-01

Errors in kinetic and exchange contributions to the molecular bonding energy are assessed for approximate density functionals by reference to near-exact Hartree-Fock values. From the molecular calculations of Allan et al. and of Lee and Ghosh, it is demonstrated that the density-gradient expansion does not accurately describe the noninteracting kinetic contribution to the bonding energy, even when this expansion is carried to fourth order and applied in its spin-density-functional form to accurate Hartree-Fock densities. In a related study, it is demonstrated that the overbinding of molecules such as N 2 and F 2 , which occurs in the local-spin-density (LSD) approximation for the exchange-correlation energy, is not attributable to errors in the self-consistent LSD densities. Contrary to expectations based upon the Gunnarsson-Jones nodality argument, it is found that the LSD approximation for the exchange energy can seriously overbind a molecule even when bonding does not create additional nodes in the occupied valence orbitals. LSD and exact values for the exchange contribution to the bonding energy are displayed and discussed for several molecules
Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

Energy Technology Data Exchange (ETDEWEB)

Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es; Bartolomei, Massimiliano [Instituto de Física Fundamental (C.S.I.C.), Serrano 123, E-28006 Madrid (Spain); Mitrushchenkov, Alexander O. [Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France); Stoll, Hermann [Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart (Germany)

2015-11-21

The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = {sup 3}He, {sup 4}He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6–7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the
A study on the multiple solutions of the Martree-Fock-Roothaan equation for closed shell systems

International Nuclear Information System (INIS)

Malbouisson, L.A.C.

1985-01-01

An analysis of the multiple solutions of the Hartree-Fock-Roothaan equation for closed shell systems is done. The meaning of these solutions is discussed as self-consistent solutions of the pseudo-eingen-value equation and a general method for obtaining them is proposed. It is developed a criterion of stability for classifying the solutions depending on the type of the extremum point of the electronic energy function that the solution represent. It is also shown the existence of a correspondence between the multiple solutions and the several ordering rules that can be introduced for the usual iterative procedure of resolution of the equation. All the analysis and procedures developed are applied to the systems LiH, BH, Be and He. (author) [pt
A New Method and a New Scaling for Deriving Fermionic Mean-Field Dynamics

International Nuclear Information System (INIS)

Petrat, Sören; Pickl, Peter

2016-01-01

We introduce a new method for deriving the time-dependent Hartree or Hartree-Fock equations as an effective mean-field dynamics from the microscopic Schrödinger equation for fermionic many-particle systems in quantum mechanics. The method is an adaption of the method used in Pickl (Lett. Math. Phys. 97 (2) 151–164 2011) for bosonic systems to fermionic systems. It is based on a Gronwall type estimate for a suitable measure of distance between the microscopic solution and an antisymmetrized product state. We use this method to treat a new mean-field limit for fermions with long-range interactions in a large volume. Some of our results hold for singular attractive or repulsive interactions. We can also treat Coulomb interaction assuming either a mild singularity cutoff or certain regularity conditions on the solutions to the Hartree(-Fock) equations. In the considered limit, the kinetic and interaction energy are of the same order, while the average force is subleading. For some interactions, we prove that the Hartree(-Fock) dynamics is a more accurate approximation than a simpler dynamics that one would expect from the subleading force. With our method we also treat the mean-field limit coupled to a semiclassical limit, which was discussed in the literature before, and we recover some of the previous results. All results hold for initial data close (but not necessarily equal) to antisymmetrized product states and we always provide explicit rates of convergence.
Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6.

Science.gov (United States)

Malli, Gulzari L

2016-05-21

The first all-electron fully relativistic Dirac-Fock-Breit-Gaunt (DFBG), Dirac-Fock (DF), and nonrelativistic (NR) Hartree-Fock (HF) calculations are reported for octahedral (Oh) tungsten hexacarbonyl W(CO)6. Our DF and NR HF calculations predict atomization energy of 73.76 and 70.33 eV, respectively. The relativistic contribution of ∼3.4 eV to the atomization energy of W(CO)6 is fairly significant. The DF and NR energy for the reaction W + 6CO → W(CO)6 is calculated as -7.90 and -8.86 eV, respectively. The mean bond energy predicted by our NR and DF calculations is 142.5 kJ/mol and 177.5 kJ/mol, respectively, and our predicted DF mean bond energy is in excellent agreement with the experimental value of 179 kJ/mol quoted in the literature. The relativistic effects contribute ∼35 kJ/mol to the mean bond energy and the calculated BSSE is 1.6 kcal/mol, which indicates that the triple zeta basis set used here is fairly good. The mean bond energy and the atomization energy calculated in our DFBG SCF calculations, which include variationally both the relativistic and magnetic Breit effects, is 157.4 kJ/mol and 68.84 eV, respectively. The magnetic Breit effects lead to a decrease of ∼20 kJ/mol and ∼4.9 eV for the mean bond energy and atomization energy, respectively, for W(CO)6. Our calculated magnetic Breit interaction energy of -9.79 eV for the energy of reaction (ΔE) for W + 6CO → W(CO)6 is lower by ∼1.90 eV as compared to the corresponding DF value (ΔE) and contributes significantly to the ΔE. A detailed discussion is presented of electronic structure, bonding, and molecular energy levels at various levels of theory for W(CO)6.
Comparative studies of atomic independent-particle potentials

International Nuclear Information System (INIS)

Talman, J.D.; Ganas, P.S.; Green, A.E.S.

1979-01-01

A number of atomic properties are compared in various independent-particle models for atoms. The models studied are the Hartree-Fock method, a variationally optimized potential model, a parametrized analytic form of the same model, parametrized analytic models constructed to fit atomic energy levels, the so-called Hartree-Fock-Slater model, and the Xα model. The physical properties compared are single-particle energy levels, total energies, and dipole polarizabilities. The extent to which the virial theorem is satisfied in the different models is also considered. The atoms Be, Ne, Ar, Kr, and Xe and ions O v and Al iv hav been compared. The results show that the experimental properties can be well represented by several of the independent-particle models. Since it has been shown that the optimized potential models yield wavefunctions that are almost the same as Hartree-Fock wavefunctions, they provide a natural solution to the problem of extending the Hartree-Fock method to excited states
Finite-field evaluation of the Lennard-Jones atom-wall interaction constant C3 for alkali-metal atoms

International Nuclear Information System (INIS)

Johnson, W.R.; Dzuba, V.A.; Safronova, U.I.; Safronova, M.S.

2004-01-01

A finite-field scaling method is applied to evaluate the Lennard-Jones interaction constant C 3 for alkali-metal atoms. The calculations are based on the relativistic single-double approximation in which single and double excitations of Dirac-Hartree-Fock wave functions are included to all orders in perturbation theory
A single-electron picture based on the multiconfiguration time-dependent Hartree-Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule

Science.gov (United States)

Ohmura, S.; Kato, T.; Oyamada, T.; Koseki, S.; Ohmura, H.; Kono, H.

2018-02-01

The mechanisms of anisotropic near-IR tunnel ionization and high-order harmonic generation (HHG) in a CO molecule are theoretically investigated by using the multiconfiguration time-dependent Hartree-Fock (MCTDHF) method developed for the simulation of multielectron dynamics of molecules. The multielectron dynamics obtained by numerically solving the equations of motion (EOMs) in the MCTDHF method is converted to a single orbital picture in the natural orbital representation where the first-order reduced density matrix is diagonalized. The ionization through each natural orbital is examined and the process of HHG is classified into different optical paths designated by a combinations of initial, intermediate and final natural orbitals. The EOMs for natural spin-orbitals are also derived within the framework of the MCTDHF, which maintains the first-order reduced density matrix to be a diagonal one throughout the time propagation of a many-electron wave function. The orbital dependent, time-dependent effective potentials that govern the dynamics of respective time-dependent natural orbitals are deduced from the derived EOMs, of which the temporal variation can be used to interpret the motion of the electron density associated with each natural spin-orbital. The roles of the orbital shape, multiorbital ionization, linear Stark effect and multielectron interaction in the ionization and HHG of a CO molecule are revealed by the effective potentials obtained. When the laser electric field points to the nucleus O from C, tunnel ionization from the C atom side is enhanced; a hump structure originating from multielectron interaction is then formed on the top of the field-induced distorted barrier of the HOMO effective potential. This hump formation, responsible for the directional anisotropy of tunnel ionization, restrains the influence of the linear Stark effect on the energy shifts of bound states.
Geometry and time scales of self-consistent orbits in a modified SU(2) model

International Nuclear Information System (INIS)

Jezek, D.M.; Hernandez, E.S.; Solari, H.G.

1986-01-01

We investigate the time-dependent Hartree-Fock flow pattern of a two-level many fermion system interacting via a two-body interaction which does not preserve the parity symmetry of standard SU(2) models. The geometrical features of the time-dependent Hartree-Fock energy surface are analyzed and a phase instability is clearly recognized. The time evolution of one-body observables along self-consistent and exact trajectories are examined together with the overlaps between both orbits. Typical time scales for the determinantal motion can be set and the validity of the time-dependent Hartree-Fock approach in the various regions of quasispin phase space is discussed
Theoretical calculations of electron-impact and radiative processes in atoms

International Nuclear Information System (INIS)

Pindzola, M.S.

1975-01-01

Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated
Elastic and inelastic form factors of the Ne20 in the Hartree-Fock approximation

International Nuclear Information System (INIS)

Oliveira, S.A.C. de.

1977-01-01

Properties of Ne 20 fundamental band are studied such as particle densities and elastic and inelastic form factors. A two body interaction is used and its matrix elements involve only the independent particle states of the 1s-0d shell [pt
Berry phases for 3D Hartree-type equations with a quadratic potential and a uniform magnetic field

International Nuclear Information System (INIS)

Litvinets, F N; Shapovalov, A V; Trifonov, A Yu

2007-01-01

A countable set of asymptotic space-localized solutions is constructed for a 3D Hartree-type equation with a quadratic potential by the complex germ method in the adiabatic approximation. The asymptotic parameter is 1/T, where T >> 1 is the adiabatic evolution time. A generalization of the Berry phase of the linear Schroedinger equation is formulated for the Hartree-type equation. For the solutions constructed, the Berry phases are found in an explicit form
Coulomb correlations in many-electron systems on the level of self-consistent fields

International Nuclear Information System (INIS)

Warken, M.

1991-06-01

It was the aim of this thesis to show means and ways, in order to regard Coulomb correlation already on the SCF level. As mean to facilitate this general averaged fields should serve. For this first in chapter I was shown, how by means of suitable gauge fixings terms into effective potentials of the Hartree-Fock or g-Hartree type are introduced, which permit an interpretation as correlation density or as effective coupling constant. The following considerations were exemplarily performed on the cases g-Hartree (in Coulomb gauge) and on f-Hartree-Fock. (orig./HSI) [de
Relativistic approach to nuclear structure

International Nuclear Information System (INIS)

Nguyen Van Giai; Bouyssy, A.

1987-03-01

Some recent works related with relativistic models of nuclear structure are briefly reviewed. The Dirac-Hartree-Fock and Dirac-Brueckner-Hartree-Fock are recalled and illustrated by some examples. The problem of isoscalar current and magnetic moments of odd nuclei is discussed. The application of the relativistic model to the nuclear response function is examined
Reconstruction of atomic effective potentials from isotropic scattering factors

International Nuclear Information System (INIS)

Romera, E.; Angulo, J.C.; Torres, J.J.

2002-01-01

We present a method for the approximate determination of one-electron effective potentials of many-electron systems from a finite number of values of the isotropic scattering factor. The method is based on the minimum cross-entropy technique. An application to some neutral ground-state atomic systems has been done within a Hartree-Fock framework
Molecular bonding in SF6 measured by elastic electron scattering

International Nuclear Information System (INIS)

Miller, J.D.; Fink, M.

1992-01-01

Elastic differential cross-section measurements of gaseous SF 6 were made with 30 keV electrons in the range of 0.25 bohrs -1 ≤s≤10 bohrs -1 . Structural parameters derived in this study closely matched those found in an earlier total (elastic plus inelastic) scattering investigation. Multiple-scattering effects were incorporated in the structural refinement. The discrepancies between the independent atom model and the measured differential cross section reproduce earlier total scattering results for momentum transfers of greater than 5 bohrs -1 . By extending the measurements to smaller s values, a closer examination of a Hartree--Fock calculation for SF 6 was possible. It was found that the difference curve obtained from the Hartree--Fock calculation matched the experimental data in this region. A more quantitative analysis was performed using the analytic expressions of Bonham and Fink to compute moments of the molecular charge distribution from the differential cross-section data. Comparison of these results with similar fits to the Hartree--Fock calculation confirmed the good agreement between the Hartree--Fock calculation and the current elastic data
Global hybrids from the semiclassical atom theory satisfying the local density linear response.

Science.gov (United States)

Fabiano, Eduardo; Constantin, Lucian A; Cortona, Pietro; Della Sala, Fabio

2015-01-13

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20% of Hartree-Fock exchange and named hAPBE, performs remarkably well for a broad palette of systems and properties, being generally better than popular hybrids (PBE0 and B3LYP). Semiempirical dispersion corrections are also provided.
Theoretical investigation of molecular structure and vibrational spectra of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile molecule

International Nuclear Information System (INIS)

Avci, D.

2005-01-01

The molecular geometry and vibrational frequencies of 4,5-bis-(2-isopropyl-5- methylphenoxy) phthalonitrile in the ground state have been calculated using the Hartree- Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of 4,5-bis-(2-isopropyl-5-methylphenoxy) phthalonitrile with calculated results by density functional B3LYP and Hartree-Fock methods indicate that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems
Molecular structure and vibrational spectra of 6-methylquinoline and 8-methylquinoline molecules by quantum mechanical methods

International Nuclear Information System (INIS)

Kurt, M.

2005-01-01

The molecular geometry and vibrational frequencies of 6-methylquinoline(6MQ) and 8-methylquinolines(8MQ) in the ground state have been calculated by using the Hartree-Fock and density functional methods (B3LYP and BLYP) with 6-31G (d) as the basis set. The optimized geometric bond lengths obtained by using B3LYP and bond angles obtained by BLYP were given corresponding experimental values of similar molecule. Comparison of the observed fundamental vibrational frequencies of these molecules and calculated results by density functional B3LYP, BLYP and Hartree-Fock methods indicates that B3LYP is superior to the scaled Hartree- Fock and BLYP approach for molecular vibrational problems
Quantities Ts[n] and Tc[n] in density-functional theory

International Nuclear Information System (INIS)

Zhao, Q.; Parr, R.G.

1992-01-01

Levy's constrained-search procedure [Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)] is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies T s and T c , for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H - through F 7+ and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule.

Science.gov (United States)

Caffarel, Michel; Giner, Emmanuel; Scemama, Anthony; Ramírez-Solís, Alejandro

2014-12-09

We present a comparative study of the spatial distribution of the spin density of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wave function theory (WFT). A number of studies have shown that an accurate description of the electronic structure of the lowest-lying states of this molecule is particularly challenging due to the interplay between the strong dynamical correlation effects in the 3d shell and the delocalization of the 3d hole over the chlorine atoms. More generally, this problem is representative of the difficulties encountered when studying open-shell metal-containing molecular systems. Here, it is shown that qualitatively different results for the spin density distribution are obtained from the various quantum-mechanical approaches. At the DFT level, the spin density distribution is found to be very dependent on the functional employed. At the QMC level, Fixed-Node Diffusion Monte Carlo (FN-DMC) results are strongly dependent on the nodal structure of the trial wave function. Regarding wave function methods, most approaches not including a very high amount of dynamic correlation effects lead to a much too high localization of the spin density on the copper atom, in sharp contrast with DFT. To shed some light on these conflicting results Full CI-type (FCI) calculations using the 6-31G basis set and based on a selection process of the most important determinants, the so-called CIPSI approach (Configuration Interaction with Perturbative Selection done Iteratively) are performed. Quite remarkably, it is found that for this 63-electron molecule and a full CI space including about 10(18) determinants, the FCI limit can almost be reached. Putting all results together, a natural and coherent picture for the spin distribution is proposed.
Constrained Hartree-Fock and beyond

International Nuclear Information System (INIS)

Berger, J.F.; Girod, M.; Gogny, D.

1989-01-01

Completely microscopic descriptions of the fission phenomenon based on the nuclear mean field theory and its extensions are reviewed. The basic ideas underlying this kind of approach and the way one can set up a consistent microscopic dynamical model of the low energy fission process are presented. The main difficulties encountered in earlier calculations when trying to reproduce experimental fission barriers and to account for scission are recalled. We describe the method by which these difficulties have been overcome and discuss recent results. They concern a proposed interpretation for the scission mechanism and 'cold fission' events. Other issues like adiabaticity in the descent from the second saddle to scission and odd-even effects in cold fission are also discussed. (orig.)
Mechanism of equalization of proton and neutron radii and the Coulomb anomaly

International Nuclear Information System (INIS)

Caurier, E.; Poves, A.; Zuker, A.

1980-01-01

It is shown that a one parameter modification of the effective forces allows to resolve the Coulomb energy anomalies in the Ca region within the framework of Hartree Fock (HF) and isospin projected Hartree Fock (IPHF) theories. A simple microscopic mechanism of equalization of neutron and proton radii is invoked to produce results consistent with available data
Ground state phase diagram of extended attractive Hubbard model

International Nuclear Information System (INIS)

Robaszkiewicz, S.; Chao, K.A.; Micnas, R.

1980-08-01

The ground state phase diagram of the extended Hubbard model with intraatomic attraction has been derived in the Hartree-Fock approximation formulated in terms of the Bogoliubov variational approach. For a given value of electron density, the nature of the ordered ground state depends essentially on the sign and the strength of the nearest neighbor coupling. (author)
Analytical relativistic self-consistent-field calculations for atoms

International Nuclear Information System (INIS)

Barthelat, J.C.; Pelissier, M.; Durand, P.

1980-01-01

A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions
On photoionization in the hard X-ray region

International Nuclear Information System (INIS)

Amusia, M Ya; Chernysheva, L V; Yarzhemsky, V G

2014-01-01

It is demonstrated that recent experiments on ionization of 3p and 3s electrons in Ni film and solid body [1] cannot be described in the frames of Hartree-Fock or the random phase approximation with exchange. The deviation is so big that from the theoretical side it requires inclusion of huge and yet unknown effects.
Study on the energy spectra of sdg odd-A nuclei sup 1 sup 1 sup 5 sup - sup 1 sup 2 sup 3 I with PDHF method

CERN Document Server

Liu Ying Tai

2002-01-01

The approximate angular-momentum-projected Hartree-Fock (PDHF) method is used to study some odd-A nuclei in the 3s-2d-1g shell: sup 1 sup 1 sup 5 sup - sup 1 sup 2 sup 3 I. Their ground bands and low excited bands are calculated. The calculated results agree well with the experimental spectrum
Quadratically convergent MCSCF scheme using Fock operators

International Nuclear Information System (INIS)

Das, G.

1981-01-01

A quadratically convergent formulation of the MCSCF method using Fock operators is presented. Among its advantages the present formulation is quadratically convergent unlike the earlier ones based on Fock operators. In contrast to other quadratically convergent schemes as well as the one based on generalized Brillouin's theorem, this method leads easily to a hybrid scheme where the weakly coupled orbitals (such as the core) are handled purely by Fock equations, while the rest of the orbitals are treated by a quadratically convergent approach with a truncated virtual space obtained by the use of the corresponding Fock equations
The Hartree product and the description of local and global quantities in atomic systems: A study within Kohn-Sham theory

International Nuclear Information System (INIS)

Garza, Jorge; Nichols, Jeffrey A.; Dixon, David A.

2000-01-01

The Hartree product is analyzed in the context of Kohn-Sham theory. The differential equations that emerge from this theory are solved with the optimized effective potential using the Krieger, Li, and Iafrate approximation, in order to get a local potential as required by the ordinary Kohn-Sham procedure. Because the diagonal terms of the exact exchange energy are included in Hartree theory, it is self-interaction free and the exchange potential has the proper asymptotic behavior. We have examined the impact of this correct asymptotic behavior on local and global properties using this simple model to approximate the exchange energy. Local quantities, such as the exchange potential and the average local electrostatic potential are used to examine whether the shell structure in an atom is revealed by this theory. Global quantities, such as the highest occupied orbital energy (related to the ionization potential) and the exchange energy are also calculated. These quantities are contrasted with those obtained from calculations with the local density approximation, the generalized gradient approximation, and the self-interaction correction approach proposed by Perdew and Zunger. We conclude that the main characteristics in an atomic system are preserved with the Hartree theory. In particular, the behavior of the exchange potential obtained in this theory is similar to those obtained within other Kohn-Sham approximations. (c) 2000 American Institute of Physics
Symmetric and asymmetric nuclear matter in the relativistic approach

International Nuclear Information System (INIS)

Huber, H.; Weber, F.; Weigel, M.K.

1995-01-01

Symmetric and asymmetric nuclear matter is studied in the framework of the relativistic Brueckner-Hartree-Fock and in the relativistic version of the so-called Λ 00 approximation. The equations are solved self-consistently in the full Dirac space, so avoiding the ambiguities in the choice of the effective scattering amplitude in matter. The calculations were performed for some modern meson-exchange potentials constructed by Brockmann and Machleidt. In some cases we used also the Groningen potentials. First, we examine the outcome for symmetric matter with respect to other calculations, which restrict themselves to positive-energy states only. The main part is devoted to the properties of asymmetric matter. In this case we obtain additionally to the good agreement with the parameters of symmetric matter, also a quite satisfactory agreement with the semiempirical macroscopic coefficients of asymmetric matter. Furthermore, we tested the assumption of a quadratic dependence of the asymmetry energy for a large range of asymmetries. Included is also the dependence of nucleon self-energies on density and neutron excess. For the purpose of comparison we discuss further the similarities and differences with relativistic Hartree and Hartree-Fock calculations and nonrelativistic Skyrme calculations
Fourth nuclear theory workshop 'clusters in nuclei'

Energy Technology Data Exchange (ETDEWEB)

NONE

2005-07-01

This document gathers the slides of 3 lectures: 1) the R-matrix method, 2) from realistic NN-interactions to cluster structures in nuclei - in this part the unitary correlation operator method (UCOM) is applied to 3 domains: the fermionic molecular dynamics, the Hartree-Fock approximation, and the no-core shell model -, and 3) the shell model point of view on cluster states.
Microscopic approach to subthreshold pion production in heavy-ion collisions

International Nuclear Information System (INIS)

Tohyama, M.; Kaps, R.; Masak, D.; Mosel, U.

1985-01-01

A microscopic approach to subthreshold pion production in heavy-ion collisions is proposed, in which the wave function of the nucleon system is approximated in the time-dependent Hartree-Fock theory and an effective interaction for the pion-production process is taken from (p,π) reaction theories. The model is applied to pion production in 16 O + 16 O collisions. (orig.)
Deformed nuclear state as a quasiparticle-pair

International Nuclear Information System (INIS)

Dobaczewski, J.; Skalski, J.

1988-01-01

The deformed nuclear states, obtained in terms of the Hartree-Fock plus BCS method with the Skyrme SIII interaction, are approximated by condensates of the low-angular-momentum quasiparticle and particle pairs. The optimal pairs are determined by the variation after truncation method. The influence of the truncation on the deformation energy and the importance of the core-polarization effects are investigated
Binding energy and formation heat of UO2

International Nuclear Information System (INIS)

Almeida, M.R. de; Veado, J.T.; Siqueira, M.L. de

The Born-Haber cycle is utilized for the calculation of the heat of formation of UO 2 , on the assumption that the binding energy is predominantly ionic in character. The ionization potentials of U and the repulsion energy are two critical values that influence calculations. Calculations of the ionization potentials with non-relativistic Hartree-Fock-Gaspar-Kohn-Sham approximation are presented [pt
Isospin-dependent term in the relativistic microscopic optical potential

International Nuclear Information System (INIS)

Rong Jian; Ma Zhongyu; National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou; Chinese Academy of Sciences, Beijing

2005-01-01

The isospin-dependence of the relativistic microscopic optical potential is investigated in the Dirac Brueckner-Hartree-Fock approach. The isospin part of the microscopic optical potential is emphasized. A local density approximation is adopted for finite nuclei. Taking 208 Pb as example, the difference between proton and neutron optical potentials is studied and compared with the phenomenological Lane Model potential. (authors)
Stochastic TDHF and the Boltzman-Langevin equation

International Nuclear Information System (INIS)

Suraud, E.; Reinhard, P.G.

1991-01-01

Outgoing from a time-dependent theory of correlations, we present a stochastic differential equation for the propagation of ensembles of Slater determinants, called Stochastic Time-Dependent Hartree-Fock (Stochastic TDHF). These ensembles are allowed to develop large fluctuations in the Hartree-Fock mean fields. An alternative stochastic differential equation, the Boltzmann-Langevin equation, can be derived from Stochastic TDHF by averaging over subensembles with small fluctuations
Alignment following Au L$_{3}$ photoionization by synchrotron radiation

CERN Document Server

Yamaoka, H; Takahiro, K; Morikawa, T; Ito, S; Mizumaki, M; Semenov, S; Cherepkov, N; Kabachnik, N M; Mukoyama, T; 10.1088/0953-4075/36/19/001

2003-01-01

The alignment of Au/sup +/ ions following L/sub 3/ photoionization has been studied using a high-resolution X-ray spectrometer. We observed a small anisotropy for the angular dependence of Au L/sub l/ and L alpha emissions. The alignment parameter A/sub 20/ derived from the experimental results is compared with theoretical calculations by Hartree-Fock approximation and random phase approximation with exchange. The contribution to the alignment of quadruple interaction is discussed. (40 refs).
Determination of the molecular structure via the medium energy electrons (500 eV-1,5 KeV) Ar, N2, Co e HCl

International Nuclear Information System (INIS)

Nogueira, J.C.

1977-01-01

Elastic Differential and Total Differential Cross Sections are measured for electron collision in medium-energy range (500 eV - 1,5 KeV) with argon, nitrogen, carbon monoxide and hydrogen chloride, all in their electronic ground state. Theoretical calculation for the Elastic Differential Cross Sections by atoms were done employing Hartree-Fock-Clementy wave function, and making use of Partial Wave and WKBJ Methods. Exchange effect is included in the case of argon. Independent Atom Model, Half Molecule Model and a new model, the Ionic Model were utilized for the molecular calculations. The Ionic Model is suggested for the interaction between HCl and electrons. Inelastic Differential Cross Section were also computed, making use of the First Born Approximation and Hartree-Fock-Clementi wave function. It is also demonstrated, for the first time, that medium energy electrons (500 eV - 1,5 Kev) can be used to determine molecular structure parameters, in gas phase [pt
Quantum corrections to potential energy surfaces and their influence on barriers

International Nuclear Information System (INIS)

Reinhard, P.G.; Goeke, K.W.; Bonn Univ.

1980-01-01

A microscopic theory suitable for the description of fission processes and other large-amplitude collective phenomena is presented. The approach makes use of an optimal collective path, which is constructed by means of adiabatic time-dependent Hartree-Fock (TDHF) techniques as to show maximal de-coupling of collective and non-collective degrees of freedom. Although this involves a classical concept, the theory fully incorporates quantum effects associated with extracting a collective Schroedinger equation from adiabatic time-dependent Hartree-Fock theories (ATDHF). The quantum corrections are discussed extensively, and calculations in the two-centre shell model show, e.g. that they reduce the second barrier by 2 MeV and the life-time by a factor of 10 -7 . The relationships of the presented quantized ATDHF approach to the random-phase approximation (RPA) and a generalized dynamic generator co-ordinate method are investigated. For the construction of the optimal fission path, simple step-by-step methods are suggested. (author)
Electron impact ionization of heavy ions: some surprises

International Nuclear Information System (INIS)

Younger, S.M.

1986-01-01

This paper reports the results of calculations of electron impact ionization cross sections for a variety of heavy ions using a distorted wave Born-exchange approximation. The target is described by a Hartree-Fock wavefunction. The scattering matrix element is represented by a triple partial wave expansion over incident, scattered, and ejected (originally bound) continuum states. These partial waves are computed in the potentials associated with the initial target (incident and scattered waves) and the residual ion (ejected waves). A Gauss integration was performed over the distribution of energy between the two final state continuum electrons. For ionization of closed d- and f-subshells, the ejected f-waves were computed in frozen-core term-dependent Hartree-Fock potentials, which include the strong repulsive contribution in singlet terms which arises from the interaction of an excited orbital with an almost closed shell. Ground state correlation was included in some calculations of ionization of d 10 subshells

A semiclassical approach to many-body interference in Fock-space

Energy Technology Data Exchange (ETDEWEB)

Engl, Thomas

2015-11-01

Many-body systems draw ever more physicists' attention. Such an increase of interest often comes along with the development of new theoretical methods. In this thesis, a non-perturbative semiclassical approach is developed, which allows to analytically study many-body interference effects both in bosonic and fermionic Fock space and is expected to be applicable to many research areas in physics ranging from Quantum Optics and Ultracold Atoms to Solid State Theory and maybe even High Energy Physics. After the derivation of the semiclassical approximation, which is valid in the limit of large total number of particles, first applications manifesting the presence of many-body interference effects are shown. Some of them are confirmed numerically thus verifying the semiclassical predictions. Among these results are coherent back-/forward-scattering in bosonic and fermionic Fock space as well as a many-body spin echo, to name only the two most important ones.
Derivation of mean-field dynamics for fermions

International Nuclear Information System (INIS)

Petrat, Soeren

2014-01-01

In this work, we derive the time-dependent Hartree(-Fock) equations as an effective dynamics for fermionic many-particle systems. Our main results are the first for a quantum mechanical mean-field dynamics for fermions; in previous works, the mean-field limit is usually either coupled to a semiclassical limit, or the interaction is scaled down so much, that the system behaves freely for large particle number N. We mainly consider systems with total kinetic energy bounded by const.N and long-range interaction potentials, e.g., Coulomb interaction. Examples for such systems are large molecules or certain solid states. Our analysis also applies to attractive interactions, as, e.g., in fermionic stars. The fermionic Hartree(-Fock) equations are a standard tool to describe, e.g., excited states or chemical reactions of large molecules (like proteins). A deeper understanding of these equations as an approximation to the time evolution of a many body quantum system is thus highly relevant. We consider the fermionic Hartree equations (i.e., the Hartree-Fock equations without exchange term) in this work, since the exchange term is subleading in our setting. The main result is that the fermionic Hartree dynamics approximates the Schroedinger dynamics well for large N. This statement becomes exact in the thermodynamic limit N→∞. We give explicit values for the rates of convergence. We prove two types of results. The first type is very general and concerns arbitrary free Hamiltonians (e.g., relativistic, non-relativistic, with external fields) and arbitrary interactions. The theorems give explicit conditions on the solutions to the fermionic Hartree equations under which a derivation of the mean-field dynamics succeeds. The second type of results scrutinizes situations where the conditions are fulfilled. These results are about non-relativistic free Hamiltonians with external fields, systems with total kinetic energy bounded by const.N and with long-range interactions of
Stationary solution of a time dependent density matrix formalism

International Nuclear Information System (INIS)

Tohyama, Mitsuru

1994-01-01

A stationary solution of a time-dependent density-matrix formalism, which is an extension of the time-dependent Hartree-Fock theory to include the effects of two-body correlations, is obtained for the Lipkin model hamiltonian, using an adiabatic treatment of the two-body interaction. It is found that the obtained result is a reasonable approximation for the exact solution of the model. (author)
Magnetic moments in present relativistic nuclear theories: a mean-field problem

International Nuclear Information System (INIS)

Desplanques, B.

1986-07-01

We show that the magnetic moments of LS closed shell nuclei plus or minus one nucleon derived from non-relativistic Hartree-Fock mean-fields are as bad as those obtained in relativistic approaches of nuclear structure. Deviations with respect to more complete results in both cases are ascribed to the mean-field approximation which neglects some degrees of freedom in the nucleus description. 18 refs
Competition between spin, charge, and bond waves in a Peierls-Hubbard model

International Nuclear Information System (INIS)

Venegas, P.A.; Henriquez, C.; Roessler, J.

1996-01-01

We study a one-dimensional extended Peierls-Hubbard model coupled to intracell and intercell phonons for a half-filled band. The calculations are made using the Hartree-Fock and adiabatic approximations for arbitrary temperature. In addition to static spin, charge, and bond density waves, we predict intermediate phases that lack inversion symmetry, and phase transitions that reduce symmetry on increasing temperature. copyright 1996 The American Physical Society
Inertial parameters in the interacting boson fermion approximation

International Nuclear Information System (INIS)

Dukelsky, J.; Lima, C.

1986-06-01

The Hartree-Bose-Fermi and the adiabatic approximations are used to derive analytic formulas for the moment of inertia and the decoupling parameter of the interacting boson fermion approximation for deformed systems. These formulas are applied to the SU(3) dynamical symmetry, obtaining perfect agreement with the exact results. (Authors) [pt
Actinide collisions for QED and superheavy elements with the time-dependent Hartree-Fock theory and the Balian-Vénéroni variational principle

Directory of Open Access Journals (Sweden)

Kedziora David J.

2011-10-01

Full Text Available Collisions of actinide nuclei form, during very short times of few zs (10−21 s, the heaviest ensembles of interacting nucleons available on Earth. Such collisions are used to produce super-strong electric ﬁelds by the huge number of interacting protons to test spontaneous positron-electron pair emission (vacuum decay predicted by the quantum electrodynamics (QED theory. Multi-nucleon transfer in actinide collisions could also be used as an alternative way to fusion in order to produce neutron-rich heavy and superheavy elements thanks to inverse quasiﬁssion mechanisms. Actinide collisions are studied in a dynamical quantum microscopic approach. The three-dimensional time-dependent Hartree-Fock (TDHF code tdhf3d is used with a full Skyrme energy density functional to investigate the time evolution of expectation values of one-body operators, such as fragment position and particle number. This code is also used to compute the dispersion of the particle numbers (e.g., widths of fragment mass and charge distributions from TDHF transfer probabilities, on the one hand, and using the BalianVeneroni variational principle, on the other hand. A ﬁrst application to test QED is discussed. Collision times in 238U+238U are computed to determine the optimum energy for the observation of the vacuum decay. It is shown that the initial orientation strongly affects the collision times and reaction mechanism. The highest collision times predicted by TDHF in this reaction are of the order of ~ 4 zs at a center of mass energy of 1200 MeV. According to modern calculations based on the Dirac equation, the collision times at Ecm > 1 GeV are suﬃcient to allow spontaneous electron-positron pair emission from QED vacuum decay, in case of bare uranium ion collision. A second application of actinide collisions to produce neutron-rich transfermiums is discussed. A new inverse quasiﬁssion mechanism associated to a speciﬁc orientation of the nuclei is proposed to
Large nondipole correlation effects near atomic photoionization thresholds

International Nuclear Information System (INIS)

Amusia, M.Y.; Felfli, Z.; Msezane, A.Z.; Amusia, M.Y.; Amusia, M.Y.; Baltenkov, A.S.

1999-01-01

The parameter that determines the nondipole correction to the angular distribution is calculated for Ar 1s and 3s subshells in the Hartree-Fock (HF) approximation and taking account of the multielectron correlations, using the random-phase approximation with exchange. In the photoelectron energy range 0 - 100 eV the parameter, which for s subshells is nonzero at threshold, is found for Ar 3s to be strongly affected by multielectron correlations. Results are also presented for He and Be in the HF approximation. copyright 1999 The American Physical Society
Solitons in the Peierls condensate

International Nuclear Information System (INIS)

Horowitz, B.; Krumhansl, J.A.

1983-05-01

The electron-phonon system in one dimension is studied within the adiabatic (Hartree) and Hartree-Fock approximations. The equations of motion for the Peierls order parameter at zero temperature are derived from a microscopic Hamiltonian and an effective Lagrangian is constructed. Charged phase solitons describe systems whose electron density is at or near M fold commensurability with M >= 3. For M = 2 the order parameter is real in the adiabatic approximation, but becomes complex when both acoustic and optical phonons are coupled, or for a non-adiabatic theory. The latter is studied with Coulomb exchange force and phase solitons are derived. The soliton charge is 2/M for all M > = 2. When M = 4 the pinning potential can be anomalously low, in agreement with data on TaS 3 and similar compounds. (author)
Coherent states in the fermionic Fock space

International Nuclear Information System (INIS)

Oeckl, Robert

2015-01-01

We construct the coherent states in the sense of Gilmore and Perelomov for the fermionic Fock space. Our treatment is from the outset adapted to the infinite-dimensional case. The fermionic Fock space becomes in this way a reproducing kernel Hilbert space of continuous holomorphic functions. (paper)
Theoretical study of the electron-cluster elastic scattering

International Nuclear Information System (INIS)

Descourt, P.; Guet, C.; Farine, M.

1997-01-01

The properties of the clusters consisting of some tens to several hundreds of alkali atoms are generally quite well described in the jellium approximation. This approximation treats the cluster as a charged Fermi liquid of finite size. The optical response predicted by this approximation and taking into account the electron-electron correlations of the Hartree-Fock mean field agrees rather well with the experiment. The objective of this work was to obtain a quantal many-body formalism, within jellium approximation, applicable to elastic scattering of electrons from an alkali-metal-cluster. Influence of correlations on the phase shifts was also taken into account
Photoabsorption in molecular nitrogen: A moment analysis of discrete-basis-set calculations in the static-exchange approximation

International Nuclear Information System (INIS)

Rescigno, T.N.; Bender, C.F.; McKoy, B.V.; Langhoff, P.W.

1978-01-01

Theoretical investigations of photoexcitation and ionization cross sections in molecular nitrogen are reported employing the recently devised Stieltjes--Tchebycheff moment-theory technique in the static-exchange approximation. The coupled-channel equations for photoabsorption are separated approximately by identifying the important physically distinct excitation processes associated with formation of the three lowest electronic states of the parent molecular ion. Approximate Rydberg series and pseudospectra of transition frequencies and oscillator strengths are constructed for the seven individual channel components identified using Hartree--Fock ionic core functions and normalizable Gaussian orbitals to describe the photoexcited and ejected electrons. Detailed comparisons of the theoretically determined discrete excitation series with available spectral data indicate general accord between the calculated and observed excitation frequencies and oscillator strengths, although there are some discrepancies and certain Rydberg series have apparently not yet been identified in the measured spectra. The total Stieltjes--Tchebycheff vertical photoionization cross section obtained from the discrete pseudospectra is in excellent agreement with recent electron--ion coincidence measurement of the cross section for parent--ion production from threshold to 50 eV excitation energy. Similarly, e calculated vertical partial cross sections for the production of the three lowest electronic states in the parent molecular ion are in excellent accord with the results of recent electron--electron coincidence and synchrotron--radiation branching ratio measurements. The origins of particularly intense resonancelike features in the discrete and continuum portions of the photoabsorption cross sections are discussed in terms of excitations into valencelike molecular orbitals
Large scale nuclear structure studies

International Nuclear Information System (INIS)

Faessler, A.

1985-01-01

Results of large scale nuclear structure studies are reported. The starting point is the Hartree-Fock-Bogoliubov solution with angular momentum and proton and neutron number projection after variation. This model for number and spin projected two-quasiparticle excitations with realistic forces yields in sd-shell nuclei similar good results as the 'exact' shell-model calculations. Here the authors present results for a pf-shell nucleus 46 Ti and results for the A=130 mass region where they studied 58 different nuclei with the same single-particle energies and the same effective force derived from a meson exchange potential. They carried out a Hartree-Fock-Bogoliubov variation after mean field projection in realistic model spaces. In this way, they determine for each yrast state the optimal mean Hartree-Fock-Bogoliubov field. They apply this method to 130 Ce and 128 Ba using the same effective nucleon-nucleon interaction. (Auth.)
Computational strong-field quantum dynamics. Intense light-matter interactions

International Nuclear Information System (INIS)

Bauer, Dieter

2017-01-01

This graduate textbook introduces the computational techniques to study ultra-fast quantum dynamics of matter exposed to strong laser fields. Coverage includes methods to propagate wavefunctions according to the time dependent Schroedinger, Klein-Gordon or Dirac equation, the calculation of typical observables, time-dependent density functional theory, multi configurational time-dependent Hartree-Fock, time-dependent configuration interaction singles, the strong-field approximation, and the microscopic particle-in-cell approach.
Limits of Nuclear Stability

CERN Document Server

Nerlo-Pomorska, B; Kleban, M

2003-01-01

The modern version of the liquid-drop model (LSD) is compared with the macroscopic part of the binding energy evaluated within the Hartree-Fock- Bogoliubov procedure with the Gogny force and the relativistic mean field theory. The parameters of a liquid-drop like mass formula which approximate on the average the self-consistent results are compared with other models. The limits of nuclear stability predicted by these models are discussed.
Computational strong-field quantum dynamics. Intense light-matter interactions

Energy Technology Data Exchange (ETDEWEB)

Bauer, Dieter (ed.) [Rostock Univ. (Germany). Inst. fuer Physik

2017-09-01

This graduate textbook introduces the computational techniques to study ultra-fast quantum dynamics of matter exposed to strong laser fields. Coverage includes methods to propagate wavefunctions according to the time dependent Schroedinger, Klein-Gordon or Dirac equation, the calculation of typical observables, time-dependent density functional theory, multi configurational time-dependent Hartree-Fock, time-dependent configuration interaction singles, the strong-field approximation, and the microscopic particle-in-cell approach.
Localized bound states of fermions interacting via massive vector bosons

International Nuclear Information System (INIS)

Ionescu, D.C.; Reinhardt, J.; Mueller, B.; Greiner, W.; Soff, G.

1988-11-01

A model for composite consisting of fermions with internal degrees of freedom interacting via intermediate vector bosons (IVB) is constructed. We find highly localized, low-mass bound states in the Hartree-Fock approximation. We investigate the dependence of these states as function of the coupling constant and vector boson mass. In the limit of infinite vector boson mass the interaction is described by Fermi-type contact forces. (orig.)
Computational strong-field quantum dynamics intense light-matter interactions

CERN Document Server

2017-01-01

This graduate textbook introduces the computational techniques to study ultra-fast quantum dynamics of matter exposed to strong laser fields. Coverage includes methods to propagate wavefunctions according to the time-dependent Schrödinger, Klein-Gordon or Dirac equation, the calculation of typical observables, time-dependent density functional theory, multi-configurational time-dependent Hartree-Fock, time-dependent configuration interaction singles, the strong-field approximation, and the microscopic particle-in-cell approach.
Contact hyperfine field of the 4p and 4f series elements (rare-earths)

International Nuclear Information System (INIS)

Doi, I.

1973-01-01

The Coulomb correlation effect in the description of the contact hyperfine magnetic structure was analysed. The hyperfine magnetic structure was calculated from the spin polarized Hartree-Fock formalism, using the free electron gas approximation to the exchange-correlation energy of the 4p series atoms and some atoms and ions of the 4f series. No one of the analysed approximations to the exchange-correlation energy describes satisfactorily the contact hyperfine magnetic structure of the 4p and 4f series elements, which were studied [pt
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-21

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model
Hankel transforms in generalized Fock spaces

Directory of Open Access Journals (Sweden)

John Schmeelk

1994-01-01

Full Text Available A classical Fock space consists of functions of the form,ϕ↔(ϕ0,ϕ1,…,ϕq,where ϕ0∈ℂ and ϕq∈Lp(ℝq, q≥1. We will replace the ϕq, q≥1 with test functions having Hankel transforms. This space is a natural generalization of a classical Fock space as seen by expanding functionals having abstract Taylor Series. The particular coefficients of such series are multilinear functionals having distributions as their domain. Convergence requirements set forth are somewhat in the spirit of ultra differentiable functions and ultra distribution theory. The Hankel transform oftentimes implemented in Cauchy problems will be introduced into this setting. A theorem will be proven relating the convergence of the transform to the inductive limit parameter, s, which sweeps out a scale of generalized Fock spaces.
Roothaan approach in the thermodynamic limit

International Nuclear Information System (INIS)

Gutierrez, G.; Plastino, A.

1982-01-01

A systematic method for the solution of the Hartree-Fock equations in the thermodynamic limit is presented. The approach is seen to be a natural extension of the one usually employed in the finite-fermion case, i.e., that developed by Roothaan. The new techniques developed here are applied, as an example, to neutron matter, employing the so-called V 1 Bethe homework potential. The results obtained are, by far, superior to those that the ordinary plane-wave Hartree-Fock theory yields
Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

Science.gov (United States)

Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

2010-08-10

Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.
Collective phenomena in a quasi-two-dimensional system of fermionic polar molecules: Band renormalization and excitons

International Nuclear Information System (INIS)

Babadi, Mehrtash; Demler, Eugene

2011-01-01

We theoretically analyze a quasi-two-dimensional system of fermionic polar molecules trapped in a harmonic transverse confining potential. The renormalized energy bands are calculated by solving the Hartree-Fock equation numerically for various trap and dipolar interaction strengths. The intersubband excitations of the system are studied in the conserving time-dependent Hartree-Fock (TDHF) approximation from the perspective of lattice modulation spectroscopy experiments. We find that the excitation spectrum consists of both intersubband particle-hole excitation continua and antibound excitons whose antibinding behavior is associated to the anisotropic nature of dipolar interactions. The excitonic modes are shown to capture the majority of the spectral weight. We evaluate the intersubband transition rates in order to investigate the nature of the excitonic modes and find that they are antibound states formed from particle-hole excitations arising from several subbands. We discuss the sum rules in the context of lattice modulation spectroscopy experiments and utilize them to check the consistency of the obtained results. Our results indicate that the excitonic effects persist for interaction strengths and temperatures accessible in the current experiments with polar molecules.
Atomic effects of beta decay in astrophysics and in elementary particle physics

International Nuclear Information System (INIS)

Zonghua, Chen.

1988-01-01

The thesis consists mainly of two parts. The first part is a study of the bound-state β decay of 187 Re and its application in Astrophysics. There existed an uncertainty in the ratio ρ b of bound-state to continuum β decay of 187 Re in both theory and experiment. A more definite theoretical result of ρ b ∼ 1% is obtained by using single-configuration and multi-configuration Hartree-Fock-Dirac approximations. The results obtained are close to those obtained by Williams, Fowler, and Koonin by a modified Thomas-Fermi model. The bound-state β decay of 187 Re at high temperatures is also studied. The second part of the thesis is a generalization of the Thomas-Fermi results of various energy contribution to the ground-state energy of a neutral atom. An analytical expression for the ratio of the electron-electron to electron-nuclear interaction is obtained by the corrected Thomas-Fermi result, the ratio obtained gives a better agreement with the Hartree-Fock numerical results
Large quantum systems: a mathematical and numerical perspective; Systemes quantiques a grand nombre de particules: une perspective mathematique et numerique

Energy Technology Data Exchange (ETDEWEB)

Lewin, M.

2009-06-15

This thesis is devoted to the mathematical study of variational models for large quantum systems. The mathematical methods are that of nonlinear analysis, calculus of variations, partial differential equations, spectral theory, and numerical analysis. The first part contains some results on finite systems. We study several approximations of the N-body Schroedinger equation for electrons in an atom or a molecule, and then the so-called Hartree-Fock- Bogoliubov model for a system of fermions interacting via the gravitational force. In a second part, we propose a new method allowing to prove the existence of the thermodynamic limit of Coulomb quantum systems. Then, we construct two Hartree-Fock-type models for infinite systems. The first is a relativistic theory deduced from Quantum Electrodynamics, allowing to describe the behavior of electrons, coupled to that of Dirac's vacuum which can become polarized. The second model describes a nonrelativistic quantum crystal in the presence of a charged defect. A new numerical method is also proposed. The last part of the thesis is devoted to spectral pollution, a phenomenon which is observed when trying to approximate eigenvalues in a gap of the essential spectrum of a self-adjoint operator, for instance for periodic Schroedinger operators or Dirac operators. (author)
Rayleigh scattering of x-ray and {gamma}-ray by 1s and 2s electrons in ions and neutral atoms

Energy Technology Data Exchange (ETDEWEB)

Costescu, A; Karim, K; Stoica, C [Department of Physics, University of Bucharest, MG11, Bucharest-Magurele 077125 (Romania); Moldovan, M [Department of Physics, UMF Targu Mures, Targu Mures 540142 (Romania); Spanulescu, S, E-mail: severspa2004@yahoo.com [Department of Physics, Hyperion University of Bucharest, Bucharest 030629 (Romania)

2011-02-28

Using the Coulomb-Green function method and considering the nonrelativistic limit for the two-photon S-matrix element, the right nonrelativistic 2s Rayleigh scattering amplitudes are obtained. Our result takes into account all multipoles, retardation and relativistic kinematics contributions, and the old dipole approximation result of Costescu is retrieved as a limit case. The total photoeffect cross-section which is related to the imaginary part of the Rayleigh forward scattering amplitude through the optical theorem is also obtained. Our Coulombian formulae are used in the more realistic case of elastic scattering of photons by bound 1s and 2s electrons in ions and neutral atoms. Screening effects are considered in the independent particle approximation through the Hartree-Fock method. The effective charge Z{sub eff} is obtained by fitting the Hartree-Fock charge distribution by a Coulombian one. Good agreement (within 10%) is found when comparing the numerical predictions given by our nonrelativistic formulae with the full relativistic numerical results of Kissel in the case of elastic scattering of photons by 1s and 2s electrons and Scofield [3] in the case of K-shell and 2s subshell photoionization for neutral atoms with 18 {<=} Z {<=} 92 and photon energies {omega} {<=} {alpha}Zm.
Incomplete basis-set problem. V. Application of CIBS to many-electron systems

International Nuclear Information System (INIS)

McDowell, K.; Lewis, L.

1982-01-01

Five versions of CIBS (corrections to an incomplete basis set) theory are used to compute first and second corrections to Roothaan--Hartree--Fock energies via expansion of a given basis set. Version one is an order by order perturbation approximation which neglects virtual orbitals; version two is a full CIBS expansion which neglects virtual orbitals; version three is an order by order perturbation approximation which includes virtual orbitals; version four is a full CIBS expansion which includes orthogonalization to virtual orbitals but neglects virtual orbital coupling terms; and version five is a full CIBS expansion with inclusion of coupling to virtual orbitals. Results are presented for the atomic and molecular systems He, Be, H 2 , LiH, Li 2 , and H 2 O. Version five is shown to produce a corrected Hartree--Fock energy which is essentially in agreement with a comparable SCF result using the same expanded basis set. Versions one through four yield varying degrees of agreement; however, it is evident that the effect of the virtual orbitals must be included. From the results, CIBS version five is shown to be a viable quantitative procedure which can be used to expand or to study the use of basis sets in quantum chemistry
Large quantum systems: a mathematical and numerical perspective

International Nuclear Information System (INIS)

Lewin, M.

2009-06-01

This thesis is devoted to the mathematical study of variational models for large quantum systems. The mathematical methods are that of nonlinear analysis, calculus of variations, partial differential equations, spectral theory, and numerical analysis. The first part contains some results on finite systems. We study several approximations of the N-body Schroedinger equation for electrons in an atom or a molecule, and then the so-called Hartree-Fock- Bogoliubov model for a system of fermions interacting via the gravitational force. In a second part, we propose a new method allowing to prove the existence of the thermodynamic limit of Coulomb quantum systems. Then, we construct two Hartree-Fock-type models for infinite systems. The first is a relativistic theory deduced from Quantum Electrodynamics, allowing to describe the behavior of electrons, coupled to that of Dirac's vacuum which can become polarized. The second model describes a nonrelativistic quantum crystal in the presence of a charged defect. A new numerical method is also proposed. The last part of the thesis is devoted to spectral pollution, a phenomenon which is observed when trying to approximate eigenvalues in a gap of the essential spectrum of a self-adjoint operator, for instance for periodic Schroedinger operators or Dirac operators. (author)
Green's functions in quantum chemistry - I. The Σ perturbation method

International Nuclear Information System (INIS)

Sebastian, K.L.

1978-01-01

As an improvement over the Hartree-Fock approximation, a Green's Function method - the Σ perturbation method - is investigated for molecular calculations. The method is applied to the hydrogen molecule and to the π-electron system of ethylene under PPP approximation. It is found that when the algebraic approximation is used, the energy obtained is better than that of the HF approach, but is not as good as that of the configuration-interaction method. The main advantage of this procedure is that it is devoid of the most serious defect of HF method, viz. incorrect dissociation limits. (K.B.)
Large nondipole correlation effects near atomic photoionization thresholds

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Y.; Felfli, Z.; Msezane, A.Z. [Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, Georgia 30314 (United States); Amusia, M.Y. [The Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Amusia, M.Y. [A. F. Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russia); Baltenkov, A.S. [Arifov Institute of Electronics, Akademgorodok, 700143 Tashkent, Republic of (Uzbekistan)

1999-04-01

The parameter that determines the nondipole correction to the angular distribution is calculated for Ar 1s and 3s subshells in the Hartree-Fock (HF) approximation and taking account of the multielectron correlations, using the random-phase approximation with exchange. In the photoelectron energy range 0{endash}100 eV the parameter, which for {ital s} subshells is nonzero at threshold, is found for Ar 3s to be strongly affected by multielectron correlations. Results are also presented for He and Be in the HF approximation. thinsp {copyright} {ital 1999} {ital The American Physical Society}
Wigner’s phase-space function and atomic structure: II. Ground states for closed-shell atoms

DEFF Research Database (Denmark)

Springborg, Michael; Dahl, Jens Peder

1987-01-01

We present formulas for reduced Wigner phase-space functions for atoms, with an emphasis on the first-order spinless Wigner function. This function can be written as the sum of separate contributions from single orbitals (the natural orbitals). This allows a detailed study of the function. Here we...... display and analyze the function for the closed-shell atoms helium, beryllium, neon, argon, and zinc in the Hartree-Fock approximation. The quantum-mechanical exact results are compared with those obtained with the approximate Thomas-Fermi description of electron densities in phase space....
Review of theoretical results

International Nuclear Information System (INIS)

Barrett, R.C.

1979-01-01

Nowadays the 'experimental' charge densities are produced with convincing error estimates due to new methods and techniques. In addition the accuracy of those experiments means that r.m.s. radii are known within a few hundredths of a fermi. Because of that accuracy the theorists are left far behind. In order to show which theoretical possiblities exist at the moment we will discuss the single particle shell model and the Hartree-Fock or mean field approximation. Corrections to the mean field approximation are described. Finally, some examples and conclusions are presented. (KBE)
Non-dipole angular anisotropy parameters of photoelectrons from semi-filled shell atoms

Energy Technology Data Exchange (ETDEWEB)

Amusia, M Ya [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Chernysheva, L V [Ioffe Physical-Technical Institute, St-Petersburg 194021 (Russian Federation)

2006-11-28

We present the results of calculations of outer and next to outer shell non-dipole angular anisotropy parameters of photoelectrons for semi-filled shell atoms in the Hartree-Fock (HF) one-electron approximation and in the frame of the spin polarized random phase approximation with exchange (SP RPAE) which takes into account inter-electron correlations. We demonstrate for the first time that this characteristic of the photoionization process is essentially sensitive to whether the photoelectron has the same or opposite spin orientation to that of the semi-filled shell.
Non-dipole angular anisotropy parameters of photoelectrons from semi-filled shell atoms

International Nuclear Information System (INIS)

Amusia, M Ya; Chernysheva, L V

2006-01-01

We present the results of calculations of outer and next to outer shell non-dipole angular anisotropy parameters of photoelectrons for semi-filled shell atoms in the Hartree-Fock (HF) one-electron approximation and in the frame of the spin polarized random phase approximation with exchange (SP RPAE) which takes into account inter-electron correlations. We demonstrate for the first time that this characteristic of the photoionization process is essentially sensitive to whether the photoelectron has the same or opposite spin orientation to that of the semi-filled shell
Angular momentum fuctuation energy in the cranking model

International Nuclear Information System (INIS)

Goodman, A.L.

1979-01-01

Angular momentum is approximately projected from Hartree-Fock-Bogoliubov cranked (HFBC) wave functions. At each J the projected energy is Esub(proj)approximately Esub(HFBC). The spin-dependent fluctuation ΔJ includes contributions from Jsub(y) and Jsub(z) as well as Jsub(x). There are no correlations in the three angular momentum components. Projected energies are calculated for 168 170 Yb and 174 Hf. When compared to experimental energies, the projected spectra are less compressed than the HFBC spectra. At low spins the projected and experimental energies are in good agreement. (Aut.)
On the chiral phase transition in the linear sigma model

International Nuclear Information System (INIS)

Tran Huu Phat; Nguyen Tuan Anh; Le Viet Hoa

2003-01-01

The Cornwall- Jackiw-Tomboulis (CJT) effective action for composite operators at finite temperature is used to investigate the chiral phase transition within the framework of the linear sigma model as the low-energy effective model of quantum chromodynamics (QCD). A new renormalization prescription for the CJT effective action in the Hartree-Fock (HF) approximation is proposed. A numerical study, which incorporates both thermal and quantum effect, shows that in this approximation the phase transition is of first order. However, taking into account the higher-loop diagrams contribution the order of phase transition is unchanged. (author)
Modern quantum chemistry introduction to advanced electronic structure theory

CERN Document Server

Szabo, Attila

1996-01-01

The aim of this graduate-level textbook is to present and explain, at other than a superficial level, modem ab initio approaches to the calculation of the electronic structure and properties of molecules. The first three chapters contain introductory material culminating in a thorough discussion of the Hartree-Fock approximation.The remaining four chapters describe a variety of more sophisticated approaches, which improve upon this approximation.Among the highlights of the seven chapters are (1) a review of the mathematics (mostly matrix algebra) required for the rest of the book, (2) an intr
2nd derivatives of the electronic energy in density functional theory

Energy Technology Data Exchange (ETDEWEB)

Dam, H. van

2001-08-01

This document details the equations needed to implement the calculation of vibrational frequencies within the density functional formalism of electronic structure theory. This functionality has been incorporated into the CCP1 DFT module and the required changes to the application programmers interface are outlined. Throughout it is assumed that an implementation of Hartree-Fock vibrational frequencies is available that can be modified to incorporate the density functional formalism. Employing GAMESS-UK as an example the required changes to the Hartree-Fock code are outlined. (author)

Microscopic theories for collective motions of large amplitude

International Nuclear Information System (INIS)

Souza Cruz, F.F. de.

1986-01-01

The many proposals of ''Collective Paths'' that have appeared in literature, were derived through a local analysis of the Time Dependent Hartree Fock dynamics. Those proposals were compared and validity conditions obtained for Semiclassical Hamiltonians which have only quadratic terms in momenta. A careful analysis of the parametrization of Slater Determinants allowed us to exploit the geometrical features of the Time Dependent Hartree Fock Theory and construct the Paths in a covariant way. The analysis was applied to a three level model (Su(3)). (author) [pt
Relativistic quantum kinetic analysis of a pion--nucleon system

International Nuclear Information System (INIS)

Alonso, J.D.

1985-01-01

A relativistic plasma of nucleons interacting through pions via the usual isospin-invariant Yukawa coupling is analyzed in the framework of the covariant Wigner function technique. The method is manifestly covariant and the temperature effects are considered. The relativistic quantum BBGKY hierarchy for the pion--nucleon system is derived. By generalizing the Bogolioubov analysis of the classical BBGKY hierarchy a non-perturbative renormalizable method is elaborated which allows the solution of the kinetic problem in form of power series of two cluster parameters which measure the importance of correlations. In the lowest order of the cluster expansion (Hartree approximation of zero-order approximation) the quasi-nucleon Fock space is introduced, the fermion Wigner function in the thermodynamic equilibrium is obtained and the vacuum effects are renormalized. In this approximation the plasma behaves as a perfect Fermi gas of nucleons and antinucleons, but there exists an abnormal configuration with a uniform pion condensate which is unstable. In the next approximation (quadratic in the small parameters) the quasi-pion dispersion relation is obtained and the vacuum polarization tensor is renormalized. The quasi-pion rest-mass spectra (''plasma frequency'') and the effective-coupling behaviour as functions of the thermodynamic state are given. By estimating the size of the cluster parameters the self-consistency of the approximation scheme is proved. The quasi-pion Fock space is introduced and the quasi-pion equilibrium Wigner function is obtained. From these results the problem of the higher-order corrections to the Hartree thermodynamics is outlined
Self-consistent random phase approximation - application to systems of strongly correlated fermions; Approximation des phases aleatoires self-consistante - applications a des systemes de fermions fortement correles

Energy Technology Data Exchange (ETDEWEB)

Jemai, M

2004-07-01

In the present thesis we have applied the self consistent random phase approximation (SCRPA) to the Hubbard model with a small number of sites (a chain of 2, 4, 6,... sites). Earlier SCRPA had produced very good results in other models like the pairing model of Richardson. It was therefore interesting to see what kind of results the method is able to produce in the case of a more complex model like the Hubbard model. To our great satisfaction the case of two sites with two electrons (half-filling) is solved exactly by the SCRPA. This may seem a little trivial but the fact is that other respectable approximations like 'GW' or the approach with the Gutzwiller wave function yield results still far from exact. With this promising starting point, the case of 6 sites at half filling was considered next. For that case, evidently, SCRPA does not any longer give exact results. However, they are still excellent for a wide range of values of the coupling constant U, covering for instance the phase transition region towards a state with non zero magnetisation. We consider this as a good success of the theory. Non the less the case of 4 sites (a plaquette), as indeed all cases with 4n sites at half filling, turned out to have a problem because of degeneracies at the Hartree Fock level. A generalisation of the present method, including in addition to the pairs, quadruples of Fermions operators (called second RPA) is proposed to also include exactly the plaquette case in our approach. This is therefore a very interesting perspective of the present work. (author)
Collective gyromagnetic ratio and moment of inertia from density-dependent Hartree-Fock calculations

International Nuclear Information System (INIS)

Sprung, D.W.L.; Lie, S.G.; Vallieres, M.; Quentin, P.

1979-01-01

The collective gyromagnetic ratio and moment of inertia of deformed even-even axially symmetric nuclei are calculated in the cranking approximation using wave functions obtained with the Skyrme force S-III. Good agreement is found for gsub(R), while the moment of inertia is about 20% too small. The cranking formula leads to better agreement than the projection method. (Auth.)
Electric dipole transitions for four-times ionized cerium (Ce V)

Energy Technology Data Exchange (ETDEWEB)

Usta, Betül Karaçoban, E-mail: bkaracoban@sakarya.edu.tr; Akgün, Elif, E-mail: elif.akgun@ogr.sakarya.edu.tr; Alparslan, Büşra, E-mail: busra.alparslan1@ogr.sakarya.edu.tr [Physics Department, Sakarya University, 54187, Sakarya (Turkey)

2016-03-25

We have calculated the transition parameters, such as wavelengths, oscillator strengths, and transition probabilities (or rates), for the electric dipole (E1) transitions in four-times ionized cerium (Ce V, Z = 58) by using the multiconfiguration Hartree-Fock method within the framework of Breit-Pauli (MCHF+BP) relativistic corrections and the relativistic Hartree-Fock (HFR) method. The obtained results have been compared with other works available in literature. A discussion of these calculations for Ce V in this study has also been in view of the MCHF+BP and HFR methods.
Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients.

Science.gov (United States)

Constantin, Lucian A; Fabiano, Eduardo; Della Sala, Fabio

2017-09-12

Using the semiclassical neutral atom theory, we developed a modified fourth-order kinetic energy (KE) gradient expansion (GE4m) that keeps unchanged all the linear-response terms of the uniform electron gas and gives a significant improvement with respect to the known semilocal functionals for both large atoms and jellium surfaces. On the other hand, GE4m is not accurate for light atoms; thus, we modified the GE4m coefficients making them dependent on a novel ingredient, the reduced Hartree potential, recently introduced in the Journal of Chemical Physics 2016, 145, 084110, in the context of exchange functionals. The resulting KE gradient expansion functional, named uGE4m, belongs to the novel class of u-meta-generalized-gradient-approximations (uMGGA) whose members depend on the conventional ingredients (i.e., the reduced gradient and Laplacian of the density) as well as on the reduced Hartree potential. To test uGE4m, we defined an appropriate benchmark (including total KE and KE differences for atoms, molecules and jellium clusters) for gradient expansion functionals, that is, including only those systems which are mainly described by a slowly varying density regime. While most of the GGA and meta-GGA KE functionals (we tested 18 of them) are accurate for some properties and inaccurate for others, uGE4m shows a consistently good performance for all the properties considered. This represents a qualitative boost in the KE functional development and highlights the importance of the reduced Hartree potential for the construction of next-generation KE functionals.
Quantum stochastic calculus in Fock space: A review

International Nuclear Information System (INIS)

Hudson, R.L.

1986-01-01

This paper presents a survey of the recently developed theory of quantum stochastic calculus in Boson Fock space, together with its applications. The work focuses on a non-commutative generalization of the classical Ito stochastic calculus of Brownian motion, which exploits to the full the Wiener-Segal duality transformation identifying the L 2 space of Wiener measure with a Boson Fock space. This Fock space emerges as the natural home of not only Brownian motion but also classical Poisson processes, and even of Fermionic processes of the type developed by Barnett et al. The principle physical application of the theory to the construction and characterization of unitary dilations of quantum dynamical semigroups is also described
Orbital energies and structural non-rigidity of complex hydrides according to data on ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Boldyrev, A I; Sukhanov, L P; Charkin, O P [AN SSSR, Moscow. Inst. Novykh Khimicheskikh Problem

1982-01-01

In approximation by the Hartree-Fock-Routine method using several Gauss type bases ionization potentials of complex hydrides LiBeH/sub 3/, NaBeH/sub 3/, LiMgH/sub 3/, LiBH/sub 4/, NaBH/sub 4/ and LiAlH/sub 4/ have been calculated. A problem of the show of structural non-rigidity of complex molecules L(MX/sub 4/) with tetrahedral anions (MX/sub 4/)/sup -/ in photoelectron spectra is considered.
Theoretical Predictions of Giant Resonances in 94Mo

Science.gov (United States)

Golden, Matthew; Bonasera, Giacomo; Shlomo, Shalom

2016-09-01

We perform Hartree-Fock based Random Phase Approximation using thirty-three common Skyrme interactions found in the literature for 94Mo. We calculate the strength functions and the Centroid Energies of the Isoscalar Giant Resonances for all multipolarities L0, L1, L2, L3. We compare the calculated Centroid Energies with the experimental value; we also study the Centroid Energy and any correlation it may have with the Nuclear Matter properties of each interaction.
Scissors mode with a simple Hamiltonians

International Nuclear Information System (INIS)

Bal'butsev, E.B.; ); Shuk, P.

2002-01-01

The system of the motion bound equation for the nucleus angular moment and its quadrupole moments in the coordinate and pulse spaces is derived from the equation of the Hartree-Fock time-dependent theory. The formulae for the energy, B(M1)- and B(E2)-factors of the scissors mode are obtained in the approximation of low amplitudes; the physical nature of the event is explained. The calculation results qualitatively agree with the experiment [ru
Theoretical study of the properties of BH3NH3

International Nuclear Information System (INIS)

Binkley, J.S.; Thorne, L.R.

1983-01-01

Borane monoammoniate (BH 3 NH 3 ) has been studied using several ab initio electronic structure methods and Gaussian basis sets. Equilibrium geometries have been computed at the Hartree--Fock level and, using the electron-correlated Moller--Plesset perturbation method, carried out to third order (MP3) with double-zeta polarized quality basis sets. The computed MP3 geometry is in close agreement with recent microwave data; electron correlation is found to be necessary for a proper description of the B--N distance. Hartree--Fock dipole moments and harmonic vibrational frequencies are presented and discussed. Moller--Plesset perturbation theory carried out to fourth order with triple-zeta plus polarization basis sets is used to compute a B--N dissociation energy of 34.7 kcal mol -1 and a (Hartree--Fock zero-point corrected) rotational barrier of 2.065 kcal mol -1 , which is in excellent agreement with the experimental value. Analysis of the dissociation energy as a function of perturbation order indicates that terms involving triple and quadruple substitutions are required in the dissociation energy
Self-consistent random phase approximation - application to systems of strongly correlated fermions

International Nuclear Information System (INIS)

Jemai, M.

2004-07-01

In the present thesis we have applied the self consistent random phase approximation (SCRPA) to the Hubbard model with a small number of sites (a chain of 2, 4, 6,... sites). Earlier SCRPA had produced very good results in other models like the pairing model of Richardson. It was therefore interesting to see what kind of results the method is able to produce in the case of a more complex model like the Hubbard model. To our great satisfaction the case of two sites with two electrons (half-filling) is solved exactly by the SCRPA. This may seem a little trivial but the fact is that other respectable approximations like 'GW' or the approach with the Gutzwiller wave function yield results still far from exact. With this promising starting point, the case of 6 sites at half filling was considered next. For that case, evidently, SCRPA does not any longer give exact results. However, they are still excellent for a wide range of values of the coupling constant U, covering for instance the phase transition region towards a state with non zero magnetisation. We consider this as a good success of the theory. Non the less the case of 4 sites (a plaquette), as indeed all cases with 4n sites at half filling, turned out to have a problem because of degeneracies at the Hartree Fock level. A generalisation of the present method, including in addition to the pairs, quadruples of Fermions operators (called second RPA) is proposed to also include exactly the plaquette case in our approach. This is therefore a very interesting perspective of the present work. (author)
Computer simulations for the nano-scale

International Nuclear Information System (INIS)

Stich, I.

2007-01-01

A review of methods for computations for the nano-scale is presented. The paper should provide a convenient starting point into computations for the nano-scale as well as a more in depth presentation for those already working in the field of atomic/molecular-scale modeling. The argument is divided in chapters covering the methods for description of the (i) electrons, (ii) ions, and (iii) techniques for efficient solving of the underlying equations. A fairly broad view is taken covering the Hartree-Fock approximation, density functional techniques and quantum Monte-Carlo techniques for electrons. The customary quantum chemistry methods, such as post Hartree-Fock techniques, are only briefly mentioned. Description of both classical and quantum ions is presented. The techniques cover Ehrenfest, Born-Oppenheimer, and Car-Parrinello dynamics. The strong and weak points of both principal and technical nature are analyzed. In the second part we introduce a number of applications to demonstrate the different approximations and techniques introduced in the first part. They cover a wide range of applications such as non-simple liquids, surfaces, molecule-surface interactions, applications in nano technology, etc. These more in depth presentations, while certainly not exhaustive, should provide information on technical aspects of the simulations, typical parameters used, and ways of analysis of the huge amounts of data generated in these large-scale supercomputer simulations. (author)
Projected coupled cluster theory.

Science.gov (United States)

Qiu, Yiheng; Henderson, Thomas M; Zhao, Jinmo; Scuseria, Gustavo E

2017-08-14

Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails to describe the system or has to artificially break certain symmetries. On the other hand, projected Hartree-Fock theory captures the essential physics of many kinds of strong correlations via symmetry breaking and restoration. In this work, we combine and try to retain the merits of these two methods by applying symmetry projection to broken symmetry coupled cluster wave functions. The non-orthogonal nature of states resulting from the application of symmetry projection operators furnishes particle-hole excitations to all orders, thus creating an obstacle for the exact evaluation of overlaps. Here we provide a solution via a disentanglement framework theory that can be approximated rigorously and systematically. Results of projected coupled cluster theory are presented for molecules and the Hubbard model, showing that spin projection significantly improves unrestricted coupled cluster theory while restoring good quantum numbers. The energy of projected coupled cluster theory reduces to the unprojected one in the thermodynamic limit, albeit at a much slower rate than projected Hartree-Fock.
Tuning the effects of Landau level mixing on anisotropic transport in quantum Hall systems

International Nuclear Information System (INIS)

Smith, Peter M; Kennett, Malcolm P

2012-01-01

Electron-electron interactions in half-filled high Landau levels in two-dimensional electron gases in a strong perpendicular magnetic field can lead to states with anisotropic longitudinal resistance. This longitudinal resistance is generally believed to arise from broken rotational invariance, which is indicated by charge density wave order in Hartree-Fock calculations. We use the Hartree-Fock approximation to study the influence of externally tuned Landau level mixing on the formation of interaction-induced states that break rotational invariance in two-dimensional electron and hole systems. We focus on the situation when there are two non-interacting states in the vicinity of the Fermi level and construct a Landau theory to study coupled charge density wave order that can occur as interactions are tuned and the filling or mixing are varied. We consider numerically a specific example where mixing is tuned externally through Rashba spin-orbit coupling. We calculate the phase diagram and find the possibility of ordering involving coupled striped or triangular charge density waves in the two levels. Our results may be relevant to recent transport experiments on quantum Hall nematics in which Landau level mixing plays an important role. (paper)
Dimensional and correlation effects of charged excitons in low-dimensional semiconductors

Energy Technology Data Exchange (ETDEWEB)

Roennow, Troels F; Pedersen, Thomas G [Department of Physics and Nanotechnology, Aalborg University, Skjernvej 4A, 9220 Aalborg Oest (Denmark); Cornean, Horia D, E-mail: tfr@nanophysics.d [Department of Mathematical Sciences, Aalborg University, Frederik Bajers Vej 7G, 9220 Aalborg (Denmark)

2010-11-26

In this paper, we investigate the existence of bound trion states in fractional dimensional nanostructures, in terms of variational calculus. We start with trial states, then we refine the result with the help of the Hartree-Fock approximation and finally we use a partial basis expansion. We show that Hartree-Fock significantly underestimates the trion binding energy and that the correlation energy is comparable with the trion binding energy. Furthermore we calculate the binding energies of positive and negative trions restricted to a large subspace of functions, which we expect to span the low-lying eigenstates of the full Hamiltonian. We find that the difference between the positive and negative trion binding energies varies very little for the electron-hole mass fractions m{sub e}/m{sub h} = {sigma} in [0.8; 1.0] and that the difference between the positive and negative trion energies grows as the dimension decreases. Finally, we compare a cylindrical effective-mass model of a typical carbon nanotube, with a fractional dimensional model with D = 1.71. We find very good agreement between the trion binding energies predicted by the two models.
Dimensional and correlation effects of charged excitons in low-dimensional semiconductors

International Nuclear Information System (INIS)

Roennow, Troels F; Pedersen, Thomas G; Cornean, Horia D

2010-01-01

In this paper, we investigate the existence of bound trion states in fractional dimensional nanostructures, in terms of variational calculus. We start with trial states, then we refine the result with the help of the Hartree-Fock approximation and finally we use a partial basis expansion. We show that Hartree-Fock significantly underestimates the trion binding energy and that the correlation energy is comparable with the trion binding energy. Furthermore we calculate the binding energies of positive and negative trions restricted to a large subspace of functions, which we expect to span the low-lying eigenstates of the full Hamiltonian. We find that the difference between the positive and negative trion binding energies varies very little for the electron-hole mass fractions m e /m h = σ in [0.8; 1.0] and that the difference between the positive and negative trion energies grows as the dimension decreases. Finally, we compare a cylindrical effective-mass model of a typical carbon nanotube, with a fractional dimensional model with D = 1.71. We find very good agreement between the trion binding energies predicted by the two models.
An effective Skyrme-type interaction for the calculation of nuclear structures of the whole mass table

International Nuclear Information System (INIS)

Waroquier, M.E.L.

1982-01-01

The Hartree-Fock-Bogolyubov formalism is extended for 3 body interactions and applied to spherical nuclei. The structure of the proposed extension of the Skyrme-type interaction is given, together with the analytical expression of the corresponding Hartree-Fock differential equation. The Skyrme-force parameters are modified in order to be able to reproduce the ground state properties. The problem of the spin-stability of the proposed interaction is treated. The Skyrme-interaction is applied as particle-hole interaction and saturation properties are studied. Structure of the charge, neutron density distributions and changes introduced by adding protons or neutrons are treated. (MDC)
Linear response calculation using the canonical-basis TDHFB with a schematic pairing functional

International Nuclear Information System (INIS)

Ebata, Shuichiro; Nakatsukasa, Takashi; Yabana, Kazuhiro

2011-01-01

A canonical-basis formulation of the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory is obtained with an approximation that the pair potential is assumed to be diagonal in the time-dependent canonical basis. The canonical-basis formulation significantly reduces the computational cost. We apply the method to linear-response calculations for even-even nuclei. E1 strength distributions for proton-rich Mg isotopes are systematically calculated. The calculation suggests strong Landau damping of giant dipole resonance for drip-line nuclei.
On the role of anti-bound states in the RPA description of the giant monopole resonance

International Nuclear Information System (INIS)

Vertse, T.; Bang, J.

1989-01-01

The limit of the applicability of the resonant Random Phase Approximation (RPA) method is tested by calculating escape widths in the giant monopole resonance of 16 O and comparing them to the results of a time dependent Hartree-Fock calculation. Though the widths of the narrow s-wave component agree reasonably well, the broad p-wave component shows large disagreement, which cannot be cured by complementing the basis with anti-bound states in the RPA calculation. (author) 18 refs.; 3 tabs

Quantum chromodynamics as dynamics of loops

International Nuclear Information System (INIS)

Makeenko, Yu.M.; Migdal, A.A.

1981-01-01

QCD is entirely reformulated in terms of white composite fields - the traces of the loop products. The 1/N expansion turns out to be the WKB (Hartree-Fock) approximation for these fields. The 'classical' equation describing the N = infinite case is reduced tp a bootstrap form. New, manifestly gauge-invariant perturbation theory in the loop space, reproducing asymptotic freedom, is developed by iterations of this equation. The area law appears to be a self-consistent solution at large loops. (orig.)
Molecular orbital theory. Spinor representation

International Nuclear Information System (INIS)

Aono, Shigeyuki

2003-01-01

The algebra representing electron is spinor. The many electron problem is investigated with the Nambu 2x2 spinor. Operators then are expressed 2x2 matrices. The electron-electron interaction is decomposed into couplings between various electron densities by using the Pauli spin matrices. The diagonal ones of them refer to the direct and exchange interactions and the off-diagonal terms to those for superconducting. The Roothaan theory is rewritten. The approximation beyond the Hartree-Fock is discussed. (author)
Collective excitation spectra of transitional even nuclei

International Nuclear Information System (INIS)

Quentin, P.; Paris-11 Univ., 91 - Orsay; Deloncle, I.; Libert, J.; Sauvage, J.

1990-01-01

This talk is dealing with the nuclear low energy collective motion as described in the context of microscopic versions of the Bohr Hamiltonian. Two different ways of building microscopically Bohr collective Hamiltonians will be sketched; one within the framework of the Generator Coordinate Method, the other using the Adiabatic Time-Dependent Hartree-Fock-Boholyubov approximation. A sample of recent results will be presented which pertains to the description of transitional even nuclei and to the newly revisited phenomenon of superdeformation at low spin
On the consistent solution of the gap-equation for spontaneously broken λΦ4-theory

International Nuclear Information System (INIS)

Nachbagauer, H.

1994-10-01

A self-consistent solution of the finite temperature gap-equation for λΦ 4 theory beyond the Hartree-Fock approximation is presented using a composite operator effective action. It was found that in a spontaneously broken theory not only the so-called daisy and super daisy graphs contribute to the re summed mass, but also re summed non-local diagrams are of the same order, thus altering the effective mass for small values of the latter. (author). 10 refs., 3 figs., 1 tab
Molecular dynamics of a proguanil derivative | Muhammad | Bayero ...

African Journals Online (AJOL)

... ab-initio Quantum chemical calculations at the Restricted Hatree-Fock (RHF) ... and 6-31++G basis sets were carried out for inclusion of electron correlation. ... The dipole moment of the Proguanil's derivative at both levels of theory is ... Keywords: Proguanil, Density Functional Theory, Restricted Hartree Fock, Gaussian ...
Time dependent resonating Hartree-Bogoliubov theory

International Nuclear Information System (INIS)

Nishiyama, Seiya; Fukutome, Hideo.

1989-01-01

Very recently, we have developed a theory of excitations in superconducting Fermion systems with large quantum fluctuations that can be described by resonance of time dependent non-orthogonal Hartree-Bogoliubov (HB) wave functions with different correlation structures. We have derived a new kind of variation equation called the time dependent Resonating HB equation, in order to determine both the time dependent Resonating HB wave functions and coefficients of a superposition of the HB wave functions. Further we have got a new approximation for excitations from time dependent small fluctuations of the Resonating HB ground state, i.e., the Resonating HB RPA. The Res HB RPA equation is represented in a given single particle basis. It, however, has drawbacks that the constraints for the Res HB RPA amplitudes are not taken into account and the equation contains equations which are not independent. We shall derive another form of the Res HB RPA equation eliminating these drawbacks. The Res HB RPA gives a unified description of the vibrons and resonons and their interactions. (author)
Self-Adjointness Criterion for Operators in Fock Spaces

International Nuclear Information System (INIS)

Falconi, Marco

2015-01-01

In this paper we provide a criterion of essential self-adjointness for operators in the tensor product of a separable Hilbert space and a Fock space. The class of operators we consider may contain a self-adjoint part, a part that preserves the number of Fock space particles and a non-diagonal part that is at most quadratic with respect to the creation and annihilation operators. The hypotheses of the criterion are satisfied in several interesting applications
A relativistic point coupling model for nuclear structure calculations

International Nuclear Information System (INIS)

Buervenich, T.; Maruhn, J.A.; Madland, D.G.; Reinhard, P.G.

2002-01-01

A relativistic point coupling model is discussed focusing on a variety of aspects. In addition to the coupling using various bilinear Dirac invariants, derivative terms are also included to simulate finite-range effects. The formalism is presented for nuclear structure calculations of ground state properties of nuclei in the Hartree and Hartree-Fock approximations. Different fitting strategies for the determination of the parameters have been applied and the quality of the fit obtainable in this model is discussed. The model is then compared more generally to other mean-field approaches both formally and in the context of applications to ground-state properties of known and superheavy nuclei. Perspectives for further extensions such as an exact treatment of the exchange terms using a higher-order Fierz transformation are discussed briefly. (author)
White noise calculus and Fock space

CERN Document Server

Obata, Nobuaki

1994-01-01

White Noise Calculus is a distribution theory on Gaussian space, proposed by T. Hida in 1975. This approach enables us to use pointwise defined creation and annihilation operators as well as the well-established theory of nuclear space.This self-contained monograph presents, for the first time, a systematic introduction to operator theory on fock space by means of white noise calculus. The goal is a comprehensive account of general expansion theory of Fock space operators and its applications. In particular,first order differential operators, Laplacians, rotation group, Fourier transform and their interrelations are discussed in detail w.r.t. harmonic analysis on Gaussian space. The mathematical formalism used here is based on distribution theory and functional analysis , prior knowledge of white noise calculus is not required.
Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

Energy Technology Data Exchange (ETDEWEB)

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es [Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, Madrid (Spain)

2016-08-28

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP. Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.
Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

Science.gov (United States)

Varandas, António J. C.

2018-04-01

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.
Hole trapping at Al impurities in silica: A challenge for density functional theories

DEFF Research Database (Denmark)

Lægsgaard, Jesper; Stokbro, Kurt

2001-01-01

The atomic geometry and electronic structure around a neutral substitutional Al impurity in silica is investigated using either the unrestricted Hartree-Fock (UHF) approximation, or Beckes three-parameter hybrid functional (B3LYP). It is found that the B3LYP functional fails to describe...... the structural distortions around the Al impurity, while the UHF results are consistent with experimental information. We argue that the failure of the B3LYP functional is caused by the incomplete self-interaction cancellation usually present in density functional theories....
The mean field in many body quantum physics

International Nuclear Information System (INIS)

Llano, M. de

1984-01-01

As an introduction to the quantum problem of many bodies we present a panoramic view of the most elementary theories called mean field theories. They comprise: i) the fermions ideal gas theory which implies, in a simple manner, the stability of white dwarf stars and of neutron stars, ii) the Hartree-Fock approximation for thermodynamical systems which is presented here in the context of a liquid-crystal phase transition, and iii) the Thomas-Fermi theory which is applied to the total binding energy of neutral atoms. (author)
Microscopic descriptions of collective SD bands in the A=190 mass region with the Gogny force

International Nuclear Information System (INIS)

Girod, M.

1997-01-01

In the framework of microscopic models, we present two methods for describing superdeformed (SD) band properties. The first one is the cranked Hartree-Fock-Bogolyubov (HFB) method, without and with inclusion of particle number projection. The second one is the Gaussian overlap approximation to the generator coordinate method (GCM+GOA) with which we treat the five quadrupole collective coordinates. Both methods use the Gogny force. Moments of inertia and excitation energies of SD bands are calculated and compared with experimental results. (orig.). With 1 fig
Cross-sections for neutrino-nucleus interactions on $^{12}C$ and $^{16}O$

CERN Document Server

Jachowicz, N; Heyde, Kris L G

1998-01-01

We calculate cross sections for neutral current quasi-elastic neutrino-nucleus scattering within a continuum RPA model, based on a Green's function approach. As residual interaction a Skyrme force is used. The unperturbed single particle wave functions are generated using either a Woods-Saxon potential or a Hartree-Fock calculation. These calculations have interesting applications. Neutrinos play an important role in supernova nucleosynthesis. To obtain more information about these processes, cross sections are folded with a Fermi-Dirac distribution with temperatures of approximately 10 9 K.
Cross-sections for neutral-current neutrino-nucleus interactions applications for $^{12}$C and $^{16}$O

CERN Document Server

Jachowicz, N; Heyde, Kris L G; Ryckebusch, J

1999-01-01

We calculate cross sections for neutral current quasi-elastic neutrino-nucleus scattering within a continuum RPA model, based on a Green's function approach. As residual interaction a Skyrme force is used. The unperturbed single particle wave functions are generated using either a Woods-Saxon potential or a Hartree-Fock calculation. These calculations have interesting applications. Neutrinos play an important role in supernova nucleosynthesis. To obtain more information about these processes, cross sections are folded with a Fermi-Dirac distribution with temperatures of approximately 10$^9$ K.
Imaginary eigenvalue solution in RPA and phase transition

International Nuclear Information System (INIS)

Yao Yujie; Jing Xiaogong; Zhao Guoquan; Wu Shishu

1993-01-01

The phase transition (PT) of a many-particle system with a close-shell configuration, the stability of the Hartree-Fock (HF) solution and the random phase approximation (RPA) are studied by means of a generalized three-level solvable model. The question whether the occurrence of an imaginary eigenvalue solution in RPA (OISA) may be considered as a signature of PT is explored in some detail. It is found that there is no close relation between OISA and PT. Generally, OISA shows that RPA becomes poor
On the stability of matter in the Nambu-Jona-Lasinio (NJL) model

International Nuclear Information System (INIS)

Tran Huu Phat; Nguyen Tuan Anh; Le Viet Hoa

2003-01-01

The matter stability in the NJL model at zero temperature and finite density is reconsidered within the framework of the Cornwall-Jackiw-Tomboulis (CJT) effective action for composite operators. The numerical calculation in the Hartree-Fock (HF) approximation pointed out that for suitably chosen values of the model parameters the thermodynamical potential has a minimum at density k F 0 = 2.3 fm -1 , in the mean while, there is no such minimum in the energy per nucleon and consequently no stable matter. (author)
Predicted NMR properties of noble gas hydride cations RgH +

Science.gov (United States)

Cukras, Janusz; Sadlej, Joanna

2008-12-01

The NMR shielding constants and, for the first time, the spin-spin coupling constants of Rg and H in RgH + compounds for Rg = Ne, Ar, Kr, Xe have been investigated by non-relativistic Hartree-Fock (HF) and relativistic Dirac-Hartree-Fock (DHF) methods. Electron-correlation effects have been furthermore calculated using SOPPA and CCSD at the non-relativistic level. The correlation effects are large on both parameters and opposite to the relativistic effects. The results indicate that both the relativistic and correlation effects need to be taken into account in a quantitative computations, especially in the case of the spin-spin coupling constants.
Microscopic optical potential for 208Pb in the nuclear structure approach

International Nuclear Information System (INIS)

Bernard, V.; Nguyen Van Gai.

1979-04-01

The optical potential for nucleon- 208 Pb scattering below 30 MeV is calculated microscopically as the sum of a real Hartree-Fock term and a complex correction term arising from the coupling to excited states of the target. The Skyrme effective interaction is used to generate the Hartree-Fock field, the RPA excited states and the coupling. A complex local equivalent potential is defined and used to calculate scattering and absorption cross-sections. The real part of the optical potential is reasonably well described in this approach while the imaginary part is too weak. Inclusion of rearrangement processes could improve the agreement with experiment

The Application of CPA to Calculations of the Mean Magnetic Moment in the Gd1-xNi, Gd1-xFe, Gd1xCox, and Y1-xCox Intermetallic Compounds

DEFF Research Database (Denmark)

Szpunar, B.; Kozarzewski, B.

1977-01-01

with a narrow d-band is considered. The magnetic moment of the alloy at zero temperature is calculated within the molecular field and Hartree-Fock approximations. Disorder is treated in the coherent potential approximation. Results are in good agreement with the experimental data obtained for the crystalline......Calculations are made of the mean magnetic moment per atom of the transition metal and the rare-earth metal in the intermetallic compounds, Gd1-x,Nix, Gd1-x Fex, Gd1-x Cox, and Y1-x Cox. A simple model of the disordered alloy consisting of spins localized on the rare-earth atoms and interacting...
Microscopic theory of dynamical subspace for large amplitude collective motion

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Ogura, Masanori.

1986-01-01

A full quantum theory appropriate for describing large amplitude collective motion is proposed by exploiting the basic idea of the semi-classical theory so far developed within the time-depedent Hartree-Fock theory. A central problem of the quantum theory is how to determine an optimal representation called a dynamical representation specific for the collective subspace where the large amplitude collective motion is replicated as precisely as possible. As an extension of the semi-classical theory where the concept of an approximate integral surface played an important role, the collective subspace is properly characterized by introducing a concept of an approximate invariant subspace of the Hamiltonian. (author)
Hartree-Fock calculations for strongly deformed and highly excited nuclei using the Skyrme force

International Nuclear Information System (INIS)

Zint, P.G.

1975-01-01

It has been shown that in CHF-calculations the Skyrme-force is usefull to describe strongly deformed nuclei with even proton and neutron number till separation. Thereby the eigenfunctions of the two-centre Hamiltonian form an adequate basis. With this procedure, we obtain the correct deformation of the 32 S-system. Induding the spurious energy of relative motion between the 16 O-fragments, the energy curve is a good approximation for the real potential, extracted form scattering experiments. (orig./WL) [de
Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

Energy Technology Data Exchange (ETDEWEB)

Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

1996-01-01

The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.
Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

International Nuclear Information System (INIS)

Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

1996-01-01

The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs
Self-consistent green function calculations for isospin asymmetric nuclear matter

International Nuclear Information System (INIS)

Mansour, Hesham; Gad, Khalaf; Hassaneen, Khaled S.A.

2010-01-01

The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potential at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m n * ≥ m p * . (author)
Quantum electrodynamics and the relativistic theory of many-electron atoms

International Nuclear Information System (INIS)

Sucher, J.

1981-01-01

The development of relativistic theories of many-electron atoms is reviewed, with emphasis on the fact that the Dirac-Coulomb Hamiltonian H/sub DC/ has no bound states. This fact implies that neither the Dirac-Hartree-Fock (DHF) equations nor the DHF wavefunction chi have a simple theoretical interpretation. A no-pair hamiltonian H/sub +/ is defined which does not have the fatal flaw of H/sub DC/ and hence can serve as a starting point for a systematic study of relativistic effects in many-electron atoms which can go beyond central-field approximations. H/sub +/ differs from H/sub DC/ by the presence of external-field positive-energy projection operators in the electron-electron interaction terms. Unlike H/sub DC/, H/sub +/ and its eigenfunctions psi have a clear-cut field-theoretic meaning, which is described. Similar remarks hold for a simpler no-pair Hamiltonian h/sub +/, which involves free positive-energy projection operators and for related Hamiltonians H/sub +/' and h/sup +/' which include the Breit operator. Relativistic Hartree-Fock equations are obtained from H/sub +/ and the relation between their solutions psi and the DHF solutions chi is discussed. The DHF equations may be reinterpreted as approximations to the new HF-type equations; this provides a rationale for their success in applications. It is argued that the Breit operator ought to be included even in the original DHF equations
Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

Energy Technology Data Exchange (ETDEWEB)

Bozkaya, Uğur, E-mail: ugur.bozkaya@atauni.edu.tr [Department of Chemistry, Atatürk University, Erzurum 25240, Turkey and Department of Chemistry, Middle East Technical University, Ankara 06800 (Turkey)

2014-09-28

General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller–Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.
Reference Determinant Dependence of the Random Phase Approximation in 3d Transition Metal Chemistry.

Science.gov (United States)

Bates, J E; Mezei, P D; Csonka, G I; Sun, J; Ruzsinszky, A

2017-01-10

Without extensive fitting, accurate prediction of transition metal chemistry is a challenge for semilocal and hybrid density funcitonals. The Random Phase Approximation (RPA) has been shown to yield superior results to semilocal functionals for main group thermochemistry, but much less is known about its performance for transition metals. We have therefore analyzed the behavior of reaction energies, barrier heights, and ligand dissociation energies obtained with RPA and compare our results to several semilocal and hybrid functionals. Particular attention is paid to the reference determinant dependence of RPA. We find that typically the results do not vary much between semilocal or hybrid functionals as a reference, as long as the fraction of exact exchange (EXX) mixing in the hybrid functional is small. For large fractions of EXX mixing, however, the Hartree-Fock-like nature of the determinant can severely degrade the performance. Overall, RPA systematically reduces the errors of semilocal functionals and delivers excellent performance from a single reference determinant for inherently multireference reactions. The behavior of dual hybrids that combine RPA correlation with a hybrid exchange energy was also explored, but ultimately did not lead to a systematic improvement compared to traditional RPA for these systems. We rationalize this conclusion by decomposing the contributions to the reaction energies, and briefly discuss the possible implications for double-hybrid functionals based on RPA. The correlation between EXX mixing and spin-symmetry breaking is also discussed.
Bose-Einstein condensates in atomic gases: simple theoretical results

International Nuclear Information System (INIS)

Castin, Y.

2001-01-01

The author presents the theory of the Bose-Einstein condensation along with a discussion of experimental tests. The author deals successively with the following topics: - the ideal Bose gas in a trap (first in a harmonic trap and then in a more general trap), - a model for the atomic interaction, - interacting Bose gas in the Hartree-Fock approximation, - properties of the condensate wavefunction, - the Gross-Pitaevskii equation, - Bogoliubov approach and thermodynamical stability, - phase coherence properties at the Bose-Einstein condensate, and - symmetry-breaking description of condensates. (A.C.)
Treatment of the intrinsic Hamiltonian in particle-number nonconserving theories

International Nuclear Information System (INIS)

Hergert, H.; Roth, R.

2009-01-01

We discuss the implications of using an intrinsic Hamiltonian in theories without particle-number conservation, e.g., the Hartree-Fock-Bogoliubov approximation, where the Hamiltonian's particle-number dependence leads to discrepancies if one naively replaces the particle-number operator by its expectation value. We develop a systematic expansion that fixes this problem and leads to an a posteriori justification of the widely-used one- plus two-body form of the intrinsic kinetic energy in nuclear self-consistent field methods. The expansion's convergence properties as well as its practical applications are discussed for several sample nuclei.
On the theory of hole propagation in an antiferromagnetic background

International Nuclear Information System (INIS)

Kuzemsky, A.L.

1994-10-01

The spectrum of hole quasiparticles and the role of magnetic correlations has been considered in the self-consistent Irreducible Green Functions formalism, motivated from Strongly Correlated Electron systems for correlated electron models of high-Tc superconductivity. The hole quasiparticle dynamics has been discussed for t-J model and compared with that of the spin-fermion model. For this Kondo-Heisenberg-type model it was clearly pointed out on the self-energy level, beyond Hartree-Fock approximation, how the one-and two magnon processes define the true nature of carriers in HTSC. (author). 57 refs
Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

DEFF Research Database (Denmark)

Verma, Ashok K.; Modak, P.; Sharma, Surinder M.

2013-01-01

First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties......-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order...
Recent advances in density functional methods, pt. 1-2

CERN Document Server

Chong, Delano P

1995-01-01

Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the
A microscopic study of giant resonances in nuclei near drip lines

CERN Document Server

Sagawa, H; Zhang, X Z

1999-01-01

We study giant resonances using the self-consistent Hartree-Fock calculation plus the random phase approximation with Skyrme interactions. Including simultaneously both the isoscalar and the isovector correlation the RPA response function is calculated in the coordinate space so as to take properly into account the continuum effect. Giant monopole states are discussed in relation with the nuclear compression modulus of the nuclear matter K sub n sub m. The core polarization charges are also discussed in comparison with recent empirical data in sup 1 sup 0 sup 0 Sn region.
Neutron pair and proton pair transfer reactions between identical cores in the sulfur region

International Nuclear Information System (INIS)

Mermaz, M.C.

1995-12-01

Optical model and exact finite range distorted-wave Born approximation analyses were performed on neutron pair exchange between identical cores for 32 S and 34 S nuclei and on proton pair exchange between identical cores for 30 Si and 32 S. The extracted spectroscopic factors were compared with theoretical ones deduced from Hartree-Fock calculations on these pair of nuclei. The enhancement of the experimental cross sections with respect to the theoretical ones strongly suggests evidence for a nuclear Josephson effect. (author). 15 refs., 5 figs., 3 tabs
On the difference in oscillator strengths of inner shell excitations in noble gases and their alkali neighbors

International Nuclear Information System (INIS)

Amusia, M.Y.; Baltenkov, A.S.; Zhuravleva, G.I.

1995-01-01

It is demonstrated that the oscillator strength of resonant inner-shell excitation in a noble gas atom is considerably smaller than that in its alkali neighbor because in the latter case the effective charge acting upon excited electron is much bigger. With increase of the excitation's principal quantum number the difference between line intensities in noble gases and their alkali neighbors rapidly disappears. The calculations are performed in the Hartree-Fock approximation and with inclusion of rearrangement effects due to inner vacancy creation and its Auger decay. A paper has been submitted for publication
Impact of electron-electron Coulomb interaction on the high harmonic generation process in graphene

Science.gov (United States)

Avetissian, H. K.; Mkrtchian, G. F.

2018-03-01

Generation of high harmonics in a monolayer graphene initiated by a strong coherent radiation field, taking into account electron-electron Coulomb interaction, is investigated. A microscopic theory describing the nonlinear optical response of graphene is developed. The Coulomb interaction of electrons is treated in the scope of dynamic Hartree-Fock approximation. The closed set of integrodifferential equations for the single-particle density matrix of a graphene quantum structure is solved numerically. The obtained solutions show the significance of many-body Coulomb interaction on the high harmonic generation process in graphene.
Temperature dependent relativistic microscopic optical potential and mean free paths of nucleons

International Nuclear Information System (INIS)

Han Yinlu; Shen Qingbiao; Zhuo Yizhong

1993-01-01

The relativistic microscopic optical potential, mean free paths and Schroedinger equivalent potential of nucleons at finite temperature in nuclear matter are studied based on Walecka's model and thermo field dynamics. We let only the Hartree-Fock self-energy of nucleon represent to be the real part of the microscopic optical potential and the fourth order of meson exchange diagrams, i.e. the core polarization represent the imaginary part of microscopic optical potential in nuclear matter. The microscopic optical potential of finite nuclei is obtained with the local density approximation
Hydrogen: Beyond the Classic Approximation

International Nuclear Information System (INIS)

Scivetti, Ivan

2003-01-01

The classical nucleus approximation is the most frequently used approach for the resolution of problems in condensed matter physics.However, there are systems in nature where it is necessary to introduce the nuclear degrees of freedom to obtain a correct description of the properties.Examples of this, are the systems with containing hydrogen.In this work, we have studied the resolution of the quantum nuclear problem for the particular case of the water molecule.The Hartree approximation has been used, i.e. we have considered that the nuclei are distinguishable particles.In addition, we have proposed a model to solve the tunneling process, which involves the resolution of the nuclear problem for configurations of the system away from its equilibrium position

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

Science.gov (United States)

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics
Study of the Bonham series representation of the Born--Oppenheimer exchange amplitude and the derivation of a local exchange potential

International Nuclear Information System (INIS)

Huo, W.M.

1977-01-01

The convergence and range of applicability of the Bonham series representation of the Born--Oppenheimer exchange amplitude is investigated. Numerical calculations on 1 1 S→2 3 S and 1 1 S→2 3 P of He by electron impact demonstrate that the first three terms of the Bonham series can provide an adequate representation of the Born--Oppenheimer amplitude from high energies down to near threshold. The three-term Bonham series is then used to represent the Hartree--Fock exchange kernel in momentum space, which has been shown by Lassettre to be proportional to the Born--Oppenheimer amplitude. Inverse Fourier transform, plus an additional approximation of replacing the momentum which appears as an expansion parameter in the Bonham series by its averge value, gives us a local exchange potential. If the averge momentum in the Thomas--Fermi model is used, the first term of the local exchange potential is just the electron gas exchange potential. A second term corresponding to a correction for the inhomogeneity in the electron gas density, is also obtained. No adjustable parameter is involved. Exchange energies of He, Be, and Ne calculated using the local exchange potential agree much better with the Hartree--Fock results than the electron gas model
Electronic structure of molecules using relativistic effective core potentials

International Nuclear Information System (INIS)

Hay, P.J.

1981-01-01

Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies
Wave functions and two-electron probability distributions of the Hooke's-law atom and helium

International Nuclear Information System (INIS)

O'Neill, Darragh P.; Gill, Peter M. W.

2003-01-01

The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium in position, momentum, and phase space. These are compared with the Hartree-Fock results and the Coulomb holes (the difference between the exact and Hartree-Fock intracules) in position, momentum, and phase space are examined. We then compare these results with analogous results for the ground state of helium using a simple, explicitly correlated wave function
Photons in Fock space and beyond

CERN Document Server

Honegger, Reinhard

2015-01-01

The three-volume major reference "Photons in Fock Space and Beyond" undertakes a new mathematical and conceptual foundation of the theory of light emphasizing mesoscopic radiation systems. The quantum optical notions are generalized beyond Fock representations where the richness of an infinite dimensional quantum field system, with its mathematical difficulties and theoretical possibilities, is fully taken into account. It aims at a microscopic formulation of a mesoscopic model class which covers in principle all stages of the generation and propagation of light within a unified and well-defined conceptual frame. The dynamics of the interacting systems is founded — according to original works of the authors — on convergent perturbation series and describes the developments of the quantized microscopic as well as the classical collective degrees of freedom at the same time. The achieved theoretical unification fits especially to laser and microwave applications inheriting objective information over quantu...
A fast parallel code for calculating energies and oscillator strengths of many-electron atoms at neutron star magnetic field strengths in adiabatic approximation

Science.gov (United States)

Engel, D.; Klews, M.; Wunner, G.

2009-02-01

We have developed a new method for the fast computation of wavelengths and oscillator strengths for medium-Z atoms and ions, up to iron, at neutron star magnetic field strengths. The method is a parallelized Hartree-Fock approach in adiabatic approximation based on finite-element and B-spline techniques. It turns out that typically 15-20 finite elements are sufficient to calculate energies to within a relative accuracy of 10-5 in 4 or 5 iteration steps using B-splines of 6th order, with parallelization speed-ups of 20 on a 26-processor machine. Results have been obtained for the energies of the ground states and excited levels and for the transition strengths of astrophysically relevant atoms and ions in the range Z=2…26 in different ionization stages. Catalogue identifier: AECC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3845 No. of bytes in distributed program, including test data, etc.: 27 989 Distribution format: tar.gz Programming language: MPI/Fortran 95 and Python Computer: Cluster of 1-26 HP Compaq dc5750 Operating system: Fedora 7 Has the code been vectorised or parallelized?: Yes RAM: 1 GByte Classification: 2.1 External routines: MPI/GFortran, LAPACK, PyLab/Matplotlib Nature of problem: Calculations of synthetic spectra [1] of strongly magnetized neutron stars are bedevilled by the lack of data for atoms in intense magnetic fields. While the behaviour of hydrogen and helium has been investigated in detail (see, e.g., [2]), complete and reliable data for heavier elements, in particular iron, are still missing. Since neutron stars are formed by the collapse of the iron cores of massive stars, it may be assumed that their atmospheres contain an iron plasma. Our objective is to fill the gap
Exact norm-conserving stochastic time-dependent Hartree-Fock

International Nuclear Information System (INIS)

Tessieri, Luca; Wilkie, Joshua; Cetinbas, Murat

2005-01-01

We derive an exact single-body decomposition of the time-dependent Schroedinger equation for N pairwise interacting fermions. Each fermion obeys a stochastic time-dependent norm-preserving wave equation. As a first test of the method, we calculate the low energy spectrum of helium. An extension of the method to bosons is outlined
Superintegrability of the Fock-Darwin system

Science.gov (United States)

Drigho-Filho, E.; Kuru, Ş.; Negro, J.; Nieto, L. M.

2017-08-01

The Fock-Darwin system is analyzed from the point of view of its symmetry properties in the quantum and classical frameworks. The quantum Fock-Darwin system is known to have two sets of ladder operators, a fact which guarantees its solvability. We show that for rational values of the quotient of two relevant frequencies, this system is superintegrable, the quantum symmetries being responsible for the degeneracy of the energy levels. These symmetries are of higher order and close a polynomial algebra. In the classical case, the ladder operators are replaced by ladder functions and the symmetries by constants of motion. We also prove that the rational classical system is superintegrable and its trajectories are closed. The constants of motion are also generators of symmetry transformations in the phase space that have been integrated for some special cases. These transformations connect different trajectories with the same energy. The coherent states of the quantum superintegrable system are found and they reproduce the closed trajectories of the classical one.
Electronic structure of free and doped actinides: N and Z dependences of energy levels and electronic structure parameters

International Nuclear Information System (INIS)

Kulagin, N.

2005-01-01

Theoretical study of electronic structure of antinide ions and its dependence on N and Z are presented in this paper. The main 5f N and excited 5f N n'l' N' configurations of actinides have been studied using Hartree-Fock-Pauli approximation. Results of calculations of radial integrals and the energy of X-ray lines for all 5f ions with electronic state AC +1 -AC +4 show approximate dependence on N and Z. A square of N and cubic of Z are ewalized for the primary electronic parameters of the actinides. Theoretical values of radial integrals for free actinides and for ions in a cluster AC +n :[L] k are compared, too
Quantum theory of dynamical collective subspace for large-amplitude collective motion

International Nuclear Information System (INIS)

Sakata, Fumihiko; Marumori, Toshio; Ogura, Masanori.

1986-03-01

By placing emphasis on conceptual correspondence to the ''classical'' theory which has been developed within the framework of the time-dependent Hartree-Fock theory, a full quantum theory appropriate for describing large-amplitude collective motion is proposed. A central problem of the quantum theory is how to determine an optimal representation called a dynamical representation; the representation is specific for the collective subspace where the large-amplitude collective motion is replicated as satisfactorily as possible. As an extension of the classical theory where the concept of an approximate integral surface plays an important role, the dynamical representation is properly characterized by introducing a concept of an approximate invariant subspace of the Hamiltonian. (author)
The lowest 5g-6h supermultiplet of Fe II

International Nuclear Information System (INIS)

Biemont, E.; Palmeri, P.

1997-01-01

The 3d 6 ( 5 D)6h subconfiguration of Fe II is established by means of 74 newly identified 5g-6h transitions. These lines are observed in a Fourier-transform spectrum of iron emitted from a hollow-cathode discharge in the region 5350-5410 cm -1 . The application of the ''quadrupolic'' approximation shows that the JK coupling is well represented in the 3d 6 6h configuration. The identification of the lines in the spectra was facilitated by the comparison of the observed intensities with oscillator strengths calculated in the framework of the relativistic Hartree-Fock (HFR) approximation and also by consideration of the full width at half maximum (FWHM) of the profiles. (orig.)
Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

International Nuclear Information System (INIS)

Mokhtari, A.; Akbarzadeh, H.

2003-01-01

The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data
On the classification of the spectrally stable standing waves of the Hartree problem

Science.gov (United States)

Georgiev, Vladimir; Stefanov, Atanas

2018-05-01

We consider the fractional Hartree model, with general power non-linearity and arbitrary spatial dimension. We construct variationally the "normalized" solutions for the corresponding Choquard-Pekar model-in particular a number of key properties, like smoothness and bell-shapedness are established. As a consequence of the construction, we show that these solitons are spectrally stable as solutions to the time-dependent Hartree model. In addition, we analyze the spectral stability of the Moroz-Van Schaftingen solitons of the classical Hartree problem, in any dimensions and power non-linearity. A full classification is obtained, the main conclusion of which is that only and exactly the "normalized" solutions (which exist only in a portion of the range) are spectrally stable.
Hyperons in dense matter

International Nuclear Information System (INIS)

Dapo, Haris

2009-01-01

The hyperon-nucleon YN low momentum effective interaction (V low k ) allows for an extensive study of the behavior of hyperons in dense matter, together with an investigation of effects of the presence of hyperons on dense matter. The first step towards this goal is the construction of the matrix elements for the hyperon-nucleon low momentum potential. In order to assess the different properties of hyperons within these potentials we calculate the hyperon single-particle potentials in the Hartree-Fock approximation for all of the interactions. Their dependence on both momentum and density, is studied. The single-particle potentials are then used to determine the chemical potential of hyperons in neutron stars. For nucleonic properties, the nucleon-nucleon V low k can be used with the caveat that the calculation of the ground-state energy of symmetric nuclear matter does not correctly reproduce the properties of matter at saturation. With the nucleon-nucleon V low k one is unable to reach the densities needed for the calculation of neutron star masses. To circumvent this problem we use two approaches: in the first one, we parametrize the entire nucleonic sector. In the second one, we replace only the three-body force. The former will enable us to study neutron star masses, and the latter for studying the medium's response to the external probe. In this thesis we take the external probe to be the neutrino. By combining this parametrization with the YN V low k potential, we calculate the equation of state of equilibrated matter. Performing the calculation in the Hartree-Fock approximation at zero temperature, the concentrations of all particles are calculated. From these we can ascertain at which densities hyperons appear for a wide range of parameters. Finally, we calculate the masses of neutron stars with these concentrations. For the calculation of the medium's response to an external probe, we replace the three-body force with a density-dependent interaction. This
Recent development of relativistic molecular theory

International Nuclear Information System (INIS)

Takahito, Nakajima; Kimihiko, Hirao

2005-01-01

Today it is common knowledge that relativistic effects are important in the heavy-element chemistry. The continuing development of the relativistic molecular theory is opening up rows of the periodic table that are impossible to treat with the non-relativistic approach. The most straightforward way to treat relativistic effects on heavy-element systems is to use the four-component Dirac-Hartree-Fock approach and its electron-correlation methods based on the Dirac-Coulomb(-Breit) Hamiltonian. The Dirac-Hartree-Fock (DHF) or Dirac-Kohn-Sham (DKS) equation with the four-component spinors composed of the large- and small-components demands severe computational efforts to solve, and its applications to molecules including heavy elements have been limited to small- to medium-size systems. Recently, we have developed a very efficient algorithm for the four-component DHF and DKS approaches. As an alternative approach, several quasi-relativistic approximations have also been proposed instead of explicitly solving the four-component relativistic equation. We have developed the relativistic elimination of small components (RESC) and higher-order Douglas-Kroll (DK) Hamiltonians within the framework of the two-component quasi-relativistic approach. The developing four-component relativistic and approximate quasi-relativistic methods have been implemented into a program suite named REL4D. In this article, we will introduce the efficient relativistic molecular theories to treat heavy-atomic molecular systems accurately via the four-component relativistic and the two-component quasi-relativistic approaches. We will also show several chemical applications including heavy-element systems with our relativistic molecular approaches. (author)
Equation of state of dense baryonic matter

International Nuclear Information System (INIS)

Weber, F.; Weigel, M.K.

1989-01-01

In a previous investigation we treated nuclear matter as well as neutron matter at zero and finite temperatures in the frame of different relativistic field theoretical models, but with the restriction to nucleons as the only present baryons. This approach is extended by including a larger fraction of baryons and mesons, necessary for a description of baryon matter under extreme conditions. The equation of state (EOS) is calculated in both the Hartree and Hartree-Fock (HF) approximations for dense nuclear as well as neutron matter. Self-interactions of the σ field up to fourth order have been taken into account. For the treatment of many-baryon matter in the HF approach the parameters of the theory had to be readjusted. A phase transition of both many-baryon systems (neutron as well as nuclear matter) in the high-pressure and high-energy-density region has been found. (author)
Monopole Giant Resonances and TDHF boundary conditions

International Nuclear Information System (INIS)

Stevenson, P.D.; Almehed, D.; Reinhard, P.-G.; Maruhn, J.A.

2007-01-01

Using time-dependent Hartree-Fock, we induce isoscalar and isovector monopole vibrations and follow the subsequent vibrations of both the same and opposite isospin nature in the N Z nucleus 132 Sn. By suitable scaling of the proton and neutron parts of the excitation operators, the coupling between the modes is studied, and the approximate normal modes found. Chaotic dynamics are then analysed in the isoscalar giant monopole resonance by using reflecting boundaries in a large space to build up a large number of 0 + states whose spacings are then analysed. A Wigner-like distribution is found
Vortex formation in a rotating two-component Fermi gas

Energy Technology Data Exchange (ETDEWEB)

Warringa, Harmen J.; Sedrakian, Armen [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt am Main, Max-von-Laue-Strasse 1, D-60438 Frankfurt am Main (Germany)

2011-08-15

A two-component Fermi gas with attractive s-wave interactions forms a superfluid at low temperatures. When this gas is confined in a rotating trap, fermions can unpair at the edges of the gas and vortices can arise beyond certain critical rotation frequencies. We compute these critical rotation frequencies and construct the phase diagram in the plane of scattering length and rotation frequency for different total numbers of particles. We work at zero temperature and consider a cylindrically symmetric harmonic trapping potential. The calculations are performed in the Hartree-Fock-Bogoliubov approximation which implies that our results are quantitatively reliable for weak interactions.
Ultrafast Processes in Atoms and Molecules: Integrated treatment of electronic and nuclear motion in ultrashort XUV pulses

Energy Technology Data Exchange (ETDEWEB)

McCurdy, C. William [Univ. of California, Davis, CA (United States). Dept. of

2017-12-14

This project made use of Multiconfiguration Time-Dependent Hartree-Fock method developed earlier in the McCurdy group in a series of novel applications of the method to ultrafast spectroscopic processes. MCTDHF treats the dynamics of a molecule or atom under the influence of an external field in manner that has all electrons active. That property distinguishes this method from the more popular (and much less computationally demanding) approaches for treating the electron dynamics of atoms and molecules in fields, such as the time-dependent “Configuration Interaction Singles” approximation or approaches that limit the treatment to either one or two-electron models.
Shape mixing dynamics in the low-lying states of proton-rich Kr isotopes

International Nuclear Information System (INIS)

Sato, Koichi; Hinohara, Nobuo

2011-01-01

We study the oblate-prolate shape mixing in the low-lying states of proton-rich Kr isotopes using the five-dimensional quadrupole collective Hamiltonian. The collective Hamiltonian is derived microscopically by means of the CHFB (constrained Hartree-Fock-Bogoliubov) + Local QRPA (quasiparticle random phase approximation) method, which we have developed recently on the basis of the adiabatic self-consistent collective coordinate method. The results of the numerical calculation show the importance of large-amplitude collective vibrations in the triaxial shape degree of freedom and rotational effects on the oblate-prolate shape mixing dynamics in the low-lying states of these isotopes.

Observation of roton density of states in two-dimensional Landau-level excitations

International Nuclear Information System (INIS)

Pinczuk, A.; Valladares, J.P.; Heiman, D.; Gossard, A.C.; English, J.H.; Tu, C.W.; Pfeiffer, L.; West, K.

1988-01-01

Inelastic light scattering by inter-Landau-level excitations of the 2D electron gas in high-mobility GaAs structures in a perpendicular magnetic field was observed at the energies of the critical points in the mode dispersions. For Landau-level filling factors /nu//ge/, structure in the spectra indicates the excitonic binding and roton behavior predicted by the Hartree-Fock approximation. The large critical-point wave vectors, qapprox. >((h/2/pi/)c/eB)/sup -1/2/approx. >10/sup 6/ cm/sup -1/, are probably accessible in resonant light scattering through the residual disorder that broadens the Landau levels
Nuclear Symmetry Energy and the Breaking of the Isospin Symmetry: How Do They Reconcile with Each Other?

Science.gov (United States)

Roca-Maza, X; Colò, G; Sagawa, H

2018-05-18

We analyze and propose a solution to the apparent inconsistency between our current knowledge of the equation of state of asymmetric nuclear matter, the energy of the isobaric analog state (IAS) in a heavy nucleus such as ^{208}Pb, and the isospin symmetry breaking forces in the nuclear medium. This is achieved by performing state-of-the-art Hartree-Fock plus random phase approximation calculations of the IAS that include all isospin symmetry breaking contributions. To this aim, we propose a new effective interaction that is successful in reproducing the IAS excitation energy without compromising other properties of finite nuclei.
Comparison of various HFB overlap formulae

International Nuclear Information System (INIS)

Oi, M.

2015-01-01

The nuclear many-body approach beyond the mean-field approximation demands overlap calculations of different many-body states. Norm overlaps between two different Hartree-Fock-Bogoliubov states can be calculated by means of the Onishi formula. However, the formula leaves the sign of the norm overlap undetermined. Several approaches have been proposed by Hara-Hayashi-Ring, Neergård-Wüst, and Robledo. In the present paper, the Neergård-Wüst formula is examined whether it is applicable to practical numerical calculations, although the formula was dismissed by many nuclear theoreticians so far for unknown reasons
Electronic and magnetic properties of ultrathin rhodium nanowires

CERN Document Server

Wang Bao Lin; Ren-Yun; Sun Hou Qian; Chen Xiao Shuang; Zhao Ji Jun

2003-01-01

The structures of ultrathin rhodium nanowires are studied using empirical molecular dynamics simulations with a genetic algorithm. Helical multishell cylindrical and pentagonal packing structures are found. The electronic and magnetic properties of the rhodium nanowires are calculated using an spd tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. The average magnetic moment and electronic density of states are obtained. Our results indicate that the electronic and magnetic properties of the rhodium nanowires depend not only on the size of the wire but also on the atomic structure. In particular, centred pentagonal and hexagonal structures can be unusually ferromagnetic.
Temperature-dependent relativistic microscopic optical potential and the mean free path of a nucleon based on Walecka's model

International Nuclear Information System (INIS)

Han Yinlu; Shen Qingbiao; Zhuo Yizhong

1994-01-01

The relativistic microscopic optical potential, the Schroedinger equivalent potential, and mean free paths of a nucleon at finite temperature in nuclear matter and finite nuclei are studied based on Walecka's model and thermo-field dynamics. We let only the Hartree-Fock self-energy of a nucleon represent the real part of the microscopic optical potential and the fourth order of meson exchange diagrams, i.e. the polarization diagrams represent the imaginary part of the microscopic optical potential in nuclear matter. The microscopic optical potential of finite nuclei is obtained by means of the local density approximation. (orig.)
Low-energy coupling of individual and collective degrees of freedom: a general microscopic approach

International Nuclear Information System (INIS)

Quentin, P.; Meyer, M.

1988-01-01

A general microscopic approach of low energy coupling of individual and collective degrees of freedom is presented. The ingredients of a Bohr-Mottelson unified model description are determined consistently from the Skyrme SIII effective interaction, through the adiabatic limit of the time-dependent Hartree-Fock-Bogoliubov approximation. Three specific aspects will be mostly developed: i) the effect of pairing correlations on adiabatic mass parameters and collective dynamics; ii) a consistent coupling of collective and individual degrees of freedom to describe odd nuclei; iii) a study of spectroscopic data in odd-odd nuclei as a test of effective nucleon-nucleon interactions. (author)
Microscopic optical potential calculations of finite nuclei with extended skyrme forces

International Nuclear Information System (INIS)

Yuan Haiji; Ye Weilei; Gao Qin; Shen Qingbiao

1986-01-01

Microscopic optical potential calculations in the Hartree-Fock (HF) approximation with Extended Skyrme forces are investigated. The HF equation is derived from the variation principle and the potential formula of spherical nuclei is obtained by two different ways. Then the calculations for symmetrid nuclei 16 O, 40 Ca and asymmetric nucleus 90 Zr with eight sets of Skyrme force parameters are presented. Our results show that the potential form and variating tendency with incident energy are reasonable and there apparently appears a 'wine-bottle-bottom' shape in the intermediate energy region. Furthermore, our calculations reflect shell effects clearly
Exact diagonalization of the interacting propagator for the 2D-electron gas in a magnetic field

International Nuclear Information System (INIS)

Burke, A.; Cabo, A.

1990-07-01

The spatial dependence of the exact one electron propagator for an interacting 2D-electron gas in a magnetic field is shown to be the same as for a non-interacting gas. This happens whenever the translational symmetry is unbroken in the ground state. The result may be extended to a more general class of systems. The translational symmetry also implies that the density of states has the same kind of discrete character as in the non-interacting case. This is shown explicitly in the Hartree-Fock approximation by solving the Dyson equation. (author). 10 refs
Off-shell effects and consistency of many-body treatments of dense matter

International Nuclear Information System (INIS)

Krippa, Boris; Birse, Michael C.; McGovern, Judith A.; Walet, Niels R.

2003-01-01

Effective field theory requires all observables to be independent of the representation used for the quantum field operators. It means that off-shell properties of the interactions should not lead to any observable effects. We analyze this issue in the context of many-body approaches to nuclear matter, where it should be possible to shift the contributions of lowest order in purely off-shell two-body interactions into three-body forces. We show that none of the commonly used truncations of the two-body scattering amplitude such as the ladder, Brueckner-Hartree-Fock, or parquet approximations respect this requirement
Density functional theory of nuclei

International Nuclear Information System (INIS)

Terasaki, Jun

2008-01-01

The density functional theory of nuclei has come to draw attention of scientists in the field of nuclear structure because the theory is expected to provide reliable numerical data in wide range on the nuclear chart. This article is organized to present an overview of the theory to the people engaged in the theory of other fields as well as those people in the nuclear physics experiments. At first, the outline of the density functional theory widely used in the electronic systems (condensed matter, atoms, and molecules) was described starting from the Kohn-Sham equation derived on the variational principle. Then the theory used in the field of nuclear physics was presented. Hartree-Fock and Hartree-Fock-Bogolyubov approximation by using Skyrme interaction was explained. Comparison of the results of calculations and experiments of binding energies and ground state mean square charge radii of some magic number nuclei were shown. The similarity and dissimilarity between the two streams were summarized. Finally the activities of the international project of Universal Nuclear Energy Density Functional (UNEDF) which was started recently lead by US scientist was reported. This project is programmed for five years. One of the applications of the project is the calculation of the neutron capture cross section of nuclei on the r-process, which is absolutely necessary for the nucleosynthesis research. (S. Funahashi)
Fock model and Segal-Bargmann transform for minimal representations of Hermitian Lie groups

DEFF Research Database (Denmark)

Hilgert, Joachim; Kobayashi, Toshiyuki; Möllers, Jan

2012-01-01

For any Hermitian Lie group G of tube type we construct a Fock model of its minimal representation. The Fock space is defined on the minimal nilpotent K_C-orbit X in p_C and the L^2-inner product involves a K-Bessel function as density. Here K is a maximal compact subgroup of G, and g......_C=k_C+p_C is a complexified Cartan decomposition. In this realization the space of k-finite vectors consists of holomorphic polynomials on X. The reproducing kernel of the Fock space is calculated explicitly in terms of an I-Bessel function. We further find an explicit formula of a generalized Segal-Bargmann transform which...... intertwines the Schroedinger and Fock model. Its kernel involves the same I-Bessel function. Using the Segal--Bargmann transform we also determine the integral kernel of the unitary inversion operator in the Schroedinger model which is given by a J-Bessel function....
Effect of side chain length on the stability and structural properties of 3

African Journals Online (AJOL)

thiophene (DOOPT) and their dimers studied by Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The DFT calculations suggest that dimers of the dialkoxyphenylthiophenes with longer side chains are thermodynamically more ...
On the quantum mechanics of deep inelastic collisions between heavy ions

International Nuclear Information System (INIS)

Toledo Piza, A.F.R. de

1981-06-01

An overview of the quantum-mechanical foundations of the dynamical behaviour of deep inelastic collisions between heavy ions is given. The use of time dependent Hartree-Fock method is stressed. (L.C.) [pt
Parsing polarization squeezing into Fock layers

DEFF Research Database (Denmark)

Mueller, Christian R.; Madsen, Lars Skovgaard; Klimov, Andrei B.

2016-01-01

photon number do the methods coincide; when the photon number is indefinite, we parse the state in Fock layers, finding that substantially higher squeezing can be observed in some of the single layers. By capitalizing on the properties of the Husimi Q function, we map this notion onto the Poincare space......, providing a full account of the measured squeezing....
The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

Science.gov (United States)

Schmitt, Ilka; Fink, Karin; Staemmler, Volker

2009-12-21

The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2.
Cranked relativistic Hartree-Bogoliubov theory: formalism and application to the superdeformed bands in the A∼190 region

International Nuclear Information System (INIS)

Afanasjev, A.V.; Ring, P.; Koenig, J.

2000-01-01

Cranked relativistic Hartree-Bogoliubov theory without and with approximate particle number projection by means of the Lipkin-Nogami method is presented in detail as an extension of relativistic mean field theory with pairing correlations to the rotating frame. Pairing correlations are taken into account by a finite range two-body force of Gogny type. The applicability of this theory to the description of rotating nuclei is studied in detail on the example of superdeformed bands in even-even nuclei of the A∼190 mass region. Different aspects such as the importance of pairing and particle number projection, the dependence of the results on the parametrization of the RMF Lagrangian and Gogny force, etc., are investigated in detail. It is shown that without any adjustment of new parameters the best description of experimental data is obtained by using the well established parameter sets NL1 for the Lagrangian and D1S for the pairing force. Contrary to previous studies at spin zero it is found that the increase of the strength of the Gogny force is not necessary in the framework of relativistic Hartree-Bogoliubov theory provided that particle number projection is performed
Renormalization of self-consistent approximation schemes at finite temperature. II. Applications to the sunset diagram

International Nuclear Information System (INIS)

Hees, Hendrik van; Knoll, Joern

2002-01-01

The theoretical concepts for the renormalization of self-consistent Dyson resummations, devised in the first paper of this series, are applied to first example cases of φ 4 theory. In addition to the tadpole (Hartree) approximation, as a novel part the numerical solutions are presented, which include the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or the two-particle irreducible effective action concept
Renormalization of self-consistent approximation schemes at finite temperature II: applications to the sunset diagram

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2001-01-01

The theoretical concepts for the renormalization of self-consistent Dyson resummations, deviced in the first paper of this series, are applied to first example cases for the φ 4 -theory. Besides the tadpole (Hartree) approximation as a novel part the numerical solutions are presented which includes the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or 2PI effective action concept. (orig.)
Synthesis of arbitrary Fock states via conditional measurement on beam splitters

International Nuclear Information System (INIS)

Escher, B.M.; Baseia, B.; Avelar, A.T.

2005-01-01

In a previous work [Opt. Commun. 138, 71 (1997)] a scheme was proposed to create traveling fields in the Fock state |2 J >. Here we show how to extend this result to arbitrary Fock states. The procedure combines one-photon states impinging on a sequence of distinct beam splitters, each one associated with a (zero detection) single-photon photodetector, with optimization of the success probability to get the desired state. Advantages and disadvantages of this scheme are discussed
Molecular-crystal approach to accounting of correlation corrections in the chemical bond theory in crystals: electronic structure of Ti2O3 crystal

International Nuclear Information System (INIS)

Ehvarestov, R.A.; Panin, A.I.

2000-01-01

The problem on the possibility of partial accounting for the electron correlation effects within the frames of the Hartree-Fock unlimited method (HF). The local characteristic of the electron structure of the molecular systems for the case of the multi-determinant wave functions, configurational interaction methods and multiconfigurational self-consistent field (MCSCF) are determined. The molecular-crystalline approach is applied to studies on the electron correlation effects in the Ti 2 O 3 crystal. It is shown on the basis of the [Ti 2 O 9 ] 12- cluster electron structure calculation, that the Hartree-Fock unlimited method accounts in a number of cases for an essential part of statistical correlation effects. The energy values and local characteristics of the [Ti 2 O 9 ] 12- cluster, calculated through the HF and MCSCF methods, are presented [ru

Inner-shell correlations and Sturm expansions in coupled perturbation calculations of atomic systems

International Nuclear Information System (INIS)

Sherstyuk, A.I.; Solov'eva, G.S.

1995-01-01

It is shown that virtual Hartree-Fock orbitals in Sturm-type expansions can be used to calculate the response of atomic systems to an external field within the framework of the coupled perturbation theory with allowance for correlation effects. The corrected electron-electron interaction in a system with field-distorted orbitals is considered by adding a nonlocal potential to a one-electron Hartree-Fock operator within each group of equivalent elections. The remaining correlation effects are calculated by solving a system of equations for corrections to the radial functions. The system is solved iteratively, with each subsequent iteration corresponding to a correction of an increasingly higher order in the electron--electron interaction. The explicit expression derived for the polarizability contains one-and two-particle radial integrals of the Sturm functions
Comprehensive calculations of 4p and 4d lifetimes for the Cu sequence

International Nuclear Information System (INIS)

Curtis, L.J.; Theodosiou, C.E.

1989-01-01

Computed lifetimes for the 4p 2 P/sub 1/2/, 4p 2 P/sub 3/2/, 4d 2 D/sub 3/2/, and 4d 2 D/sub 5/2/ levels in the copper isoelectronic sequence are presented for atomic numbers Z = 29--92. These calculations agree well with recent high-precision lifetime measurements, conflict with the isoelectronic trend of single-configuration Dirac-Fock calculations, and agree at lower Z with the multiplet values of multiconfiguration Hartree-Fock calculations using experimental transition energies. Our calculations involve the inclusion of experimental energy-level data and the use of a Hartree-Slater potential to represent the ionic core. It is found that the core-polarization effects are significant and must be included to obtain agreement with experiment, at least for the lower members of the isoelectronic sequence. As part of the study, we have combined semiempirical parametrizations of the existing database with Dirac-Fock calculations to produce a set of values for the ionization potentials and the 4p and 4d excitation energies for all stable ions in this sequence
From the Hartree dynamics to the Vlasov equation

DEFF Research Database (Denmark)

Benedikter, Niels Patriz; Porta, Marcello; Saffirio, Chiara

2016-01-01

We consider the evolution of quasi-free states describing N fermions in the mean field limit, as governed by the nonlinear Hartree equation. In the limit of large N, we study the convergence towards the classical Vlasov equation. For a class of regular interaction potentials, we establish precise...
Physical Fock space of tensionless strings

CERN Document Server

Antoniadis, Ignatios; Antoniadis, Ignatios; Savvidy, George

2004-01-01

We study the physical Fock space of the tensionless string theory with perimeter action which has pure massless spectrum. The states are classified by the Wigner's little group for massless particles. The ground state contains infinite many massless fields of fixed helicity, the excitation levels realize CSR representations. We demonstrate that the first and the second excitation levels are physical null states.
The (e,2e) spectrum of argon

International Nuclear Information System (INIS)

Mitroy, J.; Amos, K.; Morrison, I.

1983-01-01

The Plane Wave Impulse Approximation is used to analyse the experimental cross-section for the Argon (e,2e) reaction (using the non-coplanar symmetric geometry). A series of Configuration Interaction calculations for the structure of Ar I and Ar II are reported demonstrating that correlation effects have only a minor effect on the momentum distributions (which are well described by the Target Hartree-Fock Approximation). Fair agreement between the theoretical and experimental spectroscopic factors for the separation energy spectrum is obtained, and in particular the distribution of strength amongst the 3s 2 3p 4 nd 2 S/sup e/ satellite states specified by the largest calculations is in better agreement with data than that obtained with simple structure models
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

Science.gov (United States)

Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M

2016-10-11

We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.
Collective mass and zero-point energy in the generator-coordinate method

International Nuclear Information System (INIS)

Fiolhais, C.

1982-01-01

The aim of the present thesis if the study of the collective mass parameters and the zero-point energies in the GCM framework with special regards to the fission process. After the derivation of the collective Schroedinger equation in the framework of the Gaussian overlap approximation the inertia parameters are compared with those of the adiabatic time-dependent Hartree-Fock method. Then the kinetic and the potential zero-point energy occurring in this formulation are studied. Thereafter the practical application of the described formalism is discussed. Then a numerical calculation of the GCM mass parameter and the zero-point energy for the fission process on the base of a two-center shell model with a pairing force in the BCS approximation is presented. (HSI) [de
Spiral magnetic order, non-uniform states and electron correlations in the conducting transition metal systems

Science.gov (United States)

Igoshev, P. A.; Timirgazin, M. A.; Arzhnikov, A. K.; Antipin, T. V.; Irkhin, V. Yu.

2017-10-01

The ground-state magnetic phase diagram is calculated within the Hubbard and s-d exchange (Kondo) models for square and simple cubic lattices vs. band filling and interaction parameter. The difference of the results owing to the presence of localized moments in the latter model is discussed. We employ a generalized Hartree-Fock approximation (HFA) to treat commensurate ferromagnetic (FM), antiferromagnetic (AFM), and incommensurate (spiral) magnetic phases. The electron correlations are taken into account within the Hubbard model by using the Kotliar-Ruckenstein slave boson approximation (SBA). The main advantage of this approach is a correct qualitative description of the paramagnetic phase: its energy becomes considerably lower as compared with HFA, and the gain in the energy of magnetic phases is substantially reduced.
Effective exchange potentials for electronically inelastic scattering

International Nuclear Information System (INIS)

Schwenke, D.W.; Staszewska, G.; Truhlar, D.G.

1983-01-01

We propose new methods for solving the electron scattering close coupling equations employing equivalent local exchange potentials in place of the continuum-multiconfiguration-Hartree--Fock-type exchange kernels. The local exchange potentials are Hermitian. They have the correct symmetry for any symmetries of excited electronic states included in the close coupling expansion, and they have the same limit at very high energy as previously employed exchange potentials. Comparison of numerical calculations employing the new exchange potentials with the results obtained with the standard nonlocal exchange kernels shows that the new exchange potentials are more accurate than the local exchange approximations previously available for electronically inelastic scattering. We anticipate that the new approximations will be most useful for intermediate-energy electronically inelastic electron--molecule scattering
On the treatment of light-ion electronic stopping in dense matter

Energy Technology Data Exchange (ETDEWEB)

Schiwietz, G. (Hahn-Meitner-Inst. Berlin GmbH, Div., FD (Germany)); Grande, P.L. (Hahn-Meitner-Inst. Berlin GmbH, Div., FD (Germany))

1994-05-01

A review is given on single-electron mechanisms and the corresponding theoretical approaches describing the electronic energy-transfer processes of light ions in gases and solids. Special emphasis is given to a discussion on the connection between exact Bloch-wave treatments and free-atom approximations. In the case of solids, perturbation theory is applied to the stopping of low-energy ions in the alkaline metals Li and Na. These calculations include Bloch wavefunctions of the Wigner-Seitz type obtained from a Hartree-Fock-Slater calculation and allow for a prediction of the mean energy loss under channeling conditions. Results of the most widely used local-density approximation are compared to data of our more complete perturbative treatment. Comparison is also made with recent LCAO calculations. (orig.)
Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

Energy Technology Data Exchange (ETDEWEB)

Mokhtari, A.; Akbarzadeh, H

2003-09-01

The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data.
Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

International Nuclear Information System (INIS)

Franca, Fernando

1995-01-01

In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)
Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

Energy Technology Data Exchange (ETDEWEB)

Franca, Fernando

1995-12-31

In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.
Is there life after TDHF

International Nuclear Information System (INIS)

Davies, K.T.R.

1978-10-01

Time-dependent Hartree--Fock (TDHF) research over the last few years is reviewed and characterized. Typical results are presented for light-ion reactions calculated by two- and three-dimensional TDHF methods. A comparison is made between the results of various two-dimensional approximations and those from exact three-dimensional calculations. TDHF studies of fusion are shown to be in fairly good agreement with experiment. Results are presented for TDHF calculations of very heavy systems, including the induced fission of 236 U. For the heavy-ion reactions 84 Kr + 208 Pb and 84 Kr + 209 Bi, it is shown that the TDHF results give approximately the right energy loss in the correct angular regions of the experimental Wilczynski plots. 17 figures
Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

International Nuclear Information System (INIS)

Tecmer, Paweł; Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan

2014-01-01

We present a study of the electronic structure of the [UO 2 ] + , [UO 2 ] 2 + , [UO 2 ] 3 + , NUO, [NUO] + , [NUO] 2 + , [NUN] − , NUN, and [NUN] + molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)
Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

Science.gov (United States)

Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

2014-07-01

We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).
Elementary quantum chemistry

CERN Document Server

Pilar, Frank L

2003-01-01

Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.
Constraints on effective interactions imposed by antisymmetry and charge independence

Energy Technology Data Exchange (ETDEWEB)

Stringari, S [Trento Univ. (Italy). Dipartimento di Matematica e Fisica; Brink, D M [Oxford Univ. (UK). Dept. of Theoretical Physics

1978-07-24

Restrictions on the form of the energy functional following antisymmetry and charge independence have been investigated for a Hartree-Fock theory based on effective interactions. These restrictions impose severe constraints on density dependent effective interactions.
Quantum scattering theory of a single-photon Fock state in three-dimensional spaces.

Science.gov (United States)

Liu, Jingfeng; Zhou, Ming; Yu, Zongfu

2016-09-15

A quantum scattering theory is developed for Fock states scattered by two-level systems in three-dimensional free space. It is built upon the one-dimensional scattering theory developed in waveguide quantum electrodynamics. The theory fully quantizes the incident light as Fock states and uses a non-perturbative method to calculate the scattering matrix.
Untitled

Indian Academy of Sciences (India)

Hartree-Fock cluster calculations will be useful in the interpretation of other ... Science Foundation and IBM Corporation, with additional support from New York ... very grateful for the kind hospitality of Professor S K Joshi, Director, National.

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