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
Second-Order Moller-Plesset Perturbation Theory for Molecular Dirac-Hartree-Fock Wave Functions
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.
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
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
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.
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).
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)
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 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.)
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
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)
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
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.
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.
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.)
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.
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.
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
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.
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
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
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.
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
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
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.
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.
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
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)
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
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.
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
Method of renormalization potential for one model of Hartree-Fock-Slater type
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
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.
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
Stability of the Hartree-Fock model with temperature
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.
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)
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.)
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.
Extension of Hartree-Fock theory including tensor correlation in nuclear matter
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.
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.
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)
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.
Positron and electron energy bands in several ionic crystals using restricted Hartree-Fock method
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.
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.
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
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.
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
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
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.
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
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.
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
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.
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
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
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.
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.
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
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)
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
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.)
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)
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
Parallel scalability of Hartree-Fock calculations
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.
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
Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature
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.
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
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.
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.
Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree-Fock Theory.
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.
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.
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
A finite difference Hartree-Fock program for atoms and diatomic molecules
Kobus, Jacek
2013-03-01
. The lowest energy eigenstates of a given irreducible representation and spin can be obtained. The program can be used to perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and also DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method. Solution method: Single-particle two-dimensional numerical functions (orbitals) are used to construct an antisymmetric many-electron wave function of the restricted open-shell Hartree-Fock model. The orbitals are obtained by solving the Hartree-Fock equations as coupled two-dimensional second-order (elliptic) partial differential equations (PDEs). The Coulomb and exchange potentials are obtained as solutions of the corresponding Poisson equations. The PDEs are discretized by the eighth-order central difference stencil on a two-dimensional single grid, and the resulting large and sparse system of linear equations is solved by the (multicolour) successive overrelaxation ((MC)SOR) method. The self-consistent-field iterations are interwoven with the (MC)SOR ones and orbital energies and normalization factors are used to monitor the convergence. The accuracy of solutions depends mainly on the grid and the system under consideration, which means that within double precision arithmetic one can obtain orbitals and energies having up to 12 significant figures. If more accurate results are needed, quadruple-precision floating-point arithmetic can be used. Reasons for new version: Additional features, many modifications and corrections, improved convergence rate, overhauled code and documentation. Summary of revisions: see ChangeLog found in tar.gz archive Restrictions: The present version of the program is restricted to 60 orbitals. The maximum grid size is determined at compilation time. Unusual features: The program uses two C routines for allocating and deallocating memory. Several BLAS (Basic Linear Algebra
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.)
Van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2017-01-01
Straightforward interpretation of excitations is possible if they can be described as simple single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent density functional theory (LR-TDDFT), the (ground state) Kohn-Sham orbitals prove to be such an orbital basis. In
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
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
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.
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
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.
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)
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
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
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)
Nuclear Pasta at Finite Temperature with the Time-Dependent Hartree-Fock Approach
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.
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
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
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
Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.
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.
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
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.
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
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.
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.)
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)
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
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
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
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
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
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
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.)
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
Ab initio calculation atomics ground state wave function for interactions Ion- Atom
International Nuclear Information System (INIS)
Shojaee, F.; Bolori zadeh, M. A.
2007-01-01
Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.
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
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
Self-consistent Hartree-Fock RPA calculations in 208Pb
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.
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.)
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
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
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)
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
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
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.
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
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.
Koopmans' theorem in the Hartree-Fock method. General formulation
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.
Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure
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
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.
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.
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....
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)
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)
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
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).
Spin Hartree-Fock approach to studying quantum Heisenberg antiferromagnets in low dimensions
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.
Projection after variation in the finite-temperature Hartree-Fock-Bogoliubov approximation
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.
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.
Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock.
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.
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
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
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
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
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
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.)
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.
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
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
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
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
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
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
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.
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
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.)
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
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
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.
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)
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
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)
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
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.)
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
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)
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
Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII
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.
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.
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.
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
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)
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.
The deuteron bound state wave function with tensor forces
International Nuclear Information System (INIS)
Takemasa, Tadashi
1991-01-01
A FORTRAN program named DEUTERON is developed to calculate the binding energy and wave function of a deuteron, when the interaction between two nucleons is described in terms of central, tensor, spin-orbit, and quadratic LS potentials with or without a hard core. An important use of the program is to provide the deuteron wave function required in nuclear reaction calculations involving a deuteron. Also, this program may be employed in nuclear Hartree-Fock calculations using an effective nucleon-nucleon interaction with a tensor component. (author)
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
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.
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
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.
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.
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)
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 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
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.
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)
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)
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
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)
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
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
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
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)
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
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
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.)
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
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.)
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.)
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.
Multi-configuration Dirac-Hartree-Fock (MCDHF) calculations for Ni XXV
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.
Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.
2017-11-01
intrinsic densities. In the present version of HFBTHO, the energy density derives either from the zero-range Skyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear super-fluidity is treated at the Hartree-Fock-Bogolyubov (HFB) approximation. Constraints on the nuclear shape allows probing the potential energy surface of the nucleus as needed e.g., for the description of shape isomers or fission. The implementation of a local scale transformation of the single-particle basis in which the HFB solutions are expanded provide a tool to properly compute the structure of weakly-bound nuclei. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single-particle basis to expand quasiparticle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogolyubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions or the finite-range Gogny force until a self-consistent solution is found. A previous version of the program was presented in M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013) 1592-1604 with much of the formalism presented in the original paper M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Additional comments: The user must have access to (i) the LAPACK subroutines DSYEEVR, DSYEVD, DSYTRF and DSYTRI, and their dependencies, which compute eigenvalues and eigenfunctions of real symmetric matrices, (ii) the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and (iii) the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/.
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)
Expansion of X-ray form factor for close shell using uncorrelated wave function
Energy Technology Data Exchange (ETDEWEB)
AL-Robayi, Enas M. [Babylon University , College of Science for Women, laser Physics Department, Hilla (Iraq)
2013-12-16
The atomic scattering factor has been studied for Be+ve, and B+2ve ions using the uncorrelated wave function (Hartree-Fock (HF)) for inter particle electronic shells. The physical importance of this factor appears in its relation to several important atomic properties as, the coherent scattering intensity, the total scattering intensity, the incoherent scattering function, the coherent scattering cross section, the total incoherent cross section, the nuclear magnetic shielding constant, the geometrical structure factor. Also there is one atomic properties the one particle radial density distribution function D(r)has been studied using the partitioning technique.
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
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.
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
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.
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)
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.
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
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.
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)
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)
Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.
2012-01-01
-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle- n-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, Local Density Approximation in the particle-particle channel, which is equivalent to using a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. Solution method: The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: [J. Dobaczewski, J. Dudek, Comput. Phys. Commun. 102 (1997) 166]. Reasons for new version: Version 2.49s of HFODD provides a number of new options such as the isospin mixing and projection of the Skyrme functional, the finite-temperature HF and HFB formalism and optimized methods to perform multi-constrained calculations. It is also the first version of HFODD to contain threading and parallel capabilities. Summary of revisions: Isospin mixing and projection of the HF states has been implemented. The finite-temperature formalism for the HFB equations has been implemented. The Lipkin translational energy correction method has been implemented. Calculation of the shell correction has been implemented. The two-basis method for the solution to the HFB equations has been implemented. The Augmented Lagrangian Method (ALM) for calculations with multiple constraints has been implemented. The linear constraint method based on the cranking approximation of the RPA matrix has been implemented. An
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)
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.
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.
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.)
Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
Jiménez, Verónica; Alderete, Joel B
2008-01-31
Herein, we report the geometry optimization of four conformers of alpha-cyclodextrin (alpha-CD) by means of PM3, HF/STO-3G, HF/3-21G, HF/6-31G(d), B3LYP/6-31G(d), and X3LYP/6-31G(d) calculations. The analysis of several geometrical parameters indicates that all conformers possess bond lengths, angles, and dihedrals that agree fairly well with the crystalline structure of alpha-CD. However, only three of them (1-3) resemble the polar character of CDs and show intramolecular hydrogen-bonding patterns that agree with experimental NMR data. Among them, conformer 3 appears to be the most stable species both in the gas phase and in solution; therefore, it is expected to be the most suitable representative structure for alpha-CD conformation. The purpose of selecting such a species is to identify an appropriate structure to be employed as a starting point for reliable computational studies on complexation phenomena. Our results indicate that the choice of a particular alpha-CD conformer should affect the results of ab initio computational studies on the inclusion complexation with this cyclodextrin since both the direction and the magnitude of the dipole moment depend strongly on the conformation of alpha-CD.
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
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
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.
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
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.)
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.
Spiral magnetism in the single-band Hubbard model: the Hartree-Fock and slave-boson approaches.
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.
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
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
Λ hypernuclei in the Skyrme-Hartree-Fock treatment with G-matrix motivated interactions
International Nuclear Information System (INIS)
Lanskoy, D.E.; Yamamoto, Y.
1997-01-01
Skyrme-like hyperon-nucleon potentials are derived from G-matrix calculations and shown to reproduce well the Λ single-particle spectra of hypernuclei measured in BNL and KEK. Fit of the spectra can restrict p-wave ΛN interaction, radii of Λ orbits in hypernuclear ground states, Λ well depth and effective mass in nuclear matter rather tightly. Implications of ΛN spin-orbit force to the spectra are considered. (author)
The calculation of collective energies from periodic time-dependent Hartree-Fock solutions
International Nuclear Information System (INIS)
Zahed, I.; Baranger, M.
1983-06-01
A periodic TDHF solution is used as the reference state for a diagrammatic expansion of the propagator. A discrete Fourier transform leads to a function of energy, whose poles are the corresponding energy levels. Limiting the expansion to first-order diagrams leads to a new derivation of the Bohr-Sommerfeld-like quantization rule for collective states
The positronium and the dipositronium in a Hartree-Fock approximation of quantum electrodynamics
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.
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)
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
Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R
2018-06-05
The original version of this Article contained an error in the fifth sentence of the first paragraph of the 'Application on H 2 ' section of the Results, which incorrectly read 'The role of electron correlation is quite apparent in this presentation: Fig. 1a is empty for the uncorrelated Hartree-Fock wave function, since projection of the latter wave function onto the 2pσ u orbital is exactly zero, while this is not the case for the fully correlated wave function (Fig. 1d); also, Fig. 1b, c for the uncorrelated description are identical, while Fig. 1e, f for the correlated case are significantly different.' The correct version replaces 'Fig. 1e, f' with 'Fig. 2e and f'.
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
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
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.
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.
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.
International Nuclear Information System (INIS)
Schmid, K.W.; Gruemmer, F.
1979-01-01
A variational principle is used to determine the optimal angular momentum projected one determinant approach to the N-nucleon yrast-wave function for a given total spin value. The solution is given in terms of a set of coupled nonlinear equations. Besides an orthonormality constraint for the occupied orbits and a normalization conditions for the total wave function, this set consists out of a matrix equation taking care of the fact that the spin-projected wave function does not depend on the orientation of the intrinsic determinant it is based on, and a second subset of equations, which can be considered as a Thouless theorem for the spin-projected N-nucleon state, and desribes the diagonalization of the total Hamiltonian in the subspace of linear independent N-nucleon shell model configurations contained in the test-determinant. Furthermore, a numerical method for the solution of these equations is proposed and an extension of the theory for the description of excited bands is given. Finally, the consistency of the equations is checked by solving them for a simple example analytically. (orig.)
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
Local-scaling density-functional method: Intraorbit and interorbit density optimizations
International Nuclear Information System (INIS)
Koga, T.; Yamamoto, Y.; Ludena, E.V.
1991-01-01
The recently proposed local-scaling density-functional theory provides us with a practical method for the direct variational determination of the electron density function ρ(r). The structure of ''orbits,'' which ensures the one-to-one correspondence between the electron density ρ(r) and the N-electron wave function Ψ({r k }), is studied in detail. For the realization of the local-scaling density-functional calculations, procedures for intraorbit and interorbit optimizations of the electron density function are proposed. These procedures are numerically illustrated for the helium atom in its ground state at the beyond-Hartree-Fock level
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.
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.
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.
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.
Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions
Jerke, Jonathan; Poirier, Bill
2018-03-01
Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy—i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted—as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.
Energy Technology Data Exchange (ETDEWEB)
Lara-Castells, María Pilar de, E-mail: Pilar.deLara.Castells@csic.es [Instituto de Física Fundamental (CSIC), Serrano 123, E-28006 Madrid (Spain); Fernández-Perea, Ricardo [Instituto de Estructura de la Materia (CSIC), Serrano 123, E-28006 Madrid (Spain); Madzharova, Fani; Voloshina, Elena, E-mail: elena.voloshina@hu-berlin.de [Humboldt-Universität zu Berlin, Institut für Chemie, Unter den Linden 6, 10099 Berlin (Germany)
2016-06-28
The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.
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.
Kolmann, Stephen J.; Jordan, Meredith J. T.
2010-02-01
One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.
Kolmann, Stephen J; Jordan, Meredith J T
2010-02-07
One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.
International Nuclear Information System (INIS)
Fox, D.J.
1983-10-01
Analytic derivatives of the potential energy for Self-Consistent-Field (SCF) wave functions have been developed in recent years and found to be useful tools. The first derivative for configuration interaction (CI) wave functions is also available. This work details the extension of analytic methods to energy second derivatives for CI wave functions. The principal extension required for second derivatives is evaluation of the first order change in the CI wave function with respect to a nuclear perturbation. The shape driven graphical unitary group approach (SDGUGA) direct CI program was adapted to evaluate this term via the coupled-perturbed CI equations. Several iterative schemes are compared for use in solving these equations. The pilot program makes no use of molecular symmetry but the timing results show that utilization of molecular symmetry is desirable. The principles for defining and solving a set of symmetry adapted equations are discussed. Evaluation of the second derivative also requires the solution of the second order coupled-perturbed Hartree-Fock equations to obtain the correction to the molecular orbitals due to the nuclear perturbation. This process takes a consistently higher percentage of the computation time than for the first order equations alone and a strategy for its reduction is discussed
Richings, Gareth W; Habershon, Scott
2017-09-12
We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.
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)
Energy Technology Data Exchange (ETDEWEB)
Lantri, T. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bentata, S., E-mail: sam_bentata@yahoo.com [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouadjemi, B.; Benstaali, W. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Abbad, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria); Modelling and Simulation in Materials Science Laboratory, Djillali Liabès University of Sidi Bel-Abbès, 22000 Sidi Bel-Abbes (Algeria); Zitouni, A. [Laboratory of Technology and Solid’s Properties, Faculty of Sciences and Technology, Abdelhamid Ibn Badis University, BP 227, Mostaganem 27000 (Algeria)
2016-12-01
Using the first-principle calculations, we have investigated the structural, elastic, optoelectronic and magnetic properties of Co{sub 2}MnSi Heusler alloy. Based on the density functional theory (DFT) and hiring the full-potential linearized augmented plane wave (FP-LAPW) method, we have used five approaches: the Hybrid on-site exact exchange, the Local Spin Density Approximation (LSDA), the LSDA+U, the Generalized Gradient Approximation GGA and GGA+U; where the Hubbard on-site Coulomb interaction correction U is calculated by constraint local density approximation for Co and Mn atoms. Our results show that the highly-ordered Co{sub 2}MnSi alloy is a ductile, stiff and anisotropic material. It has a half-metallic ferromagnetic character with an integer magnetic moment of 5 µB which is in good agreement with the Slater-Pauling rule. - Highlights: • Each approach gives a half magnetic compound. • EECE gives the largest gap. • Elastic properties show a stiff, ductile and anisotropic material. • Electronic properties are similar for the five approaches. • Total magnetic moment is the same for the five approaches (5 µB).
Gutzwiller variational wave function for a two-orbital Hubbard model on a square lattice
Energy Technology Data Exchange (ETDEWEB)
Muenster, Kevin Torben zu
2015-07-01
In this work, we formulated and applied the Gutzwiller variational many-body approach to multi-band Hubbard models. In chapter 1, we gave a short introduction to the problem and an outline of the scope of the work. In the chapter 2, we developed a complete, concise diagrammatic formalism for a perturbative evaluation of expectation values for Gutzwiller-correlated wave functions on finite lattices. The derivation of the diagrammatic expansion consists of three steps. In a first step, we introduced a one-to-one mapping between a sequence of fermion operators and their Hartree-Fock counterparts in order to eliminate all local contractions. We explicitly showed the consistency of the mapping. In a second step, we derived and applied the linked-cluster theorem. To this end, we expanded numerator and denominator in the Gutzwiller expectation value of one-site and two-site operators in terms of a perturbation series, and used Wick's theorem to express the coefficients in terms of diagrams. The introduction of the Hartree-Fock operators excludes all local contractions so that lines between identical lattice sites are zero by definition. The normal ordering of the operators and the sum over distinctive lattice sites permitted the introduction of Grassmann variables. For multi-band Gutzwiller wave functions, we had to introduce a formal representation of local operators in terms of an exponential series which led to a re-definition of the values of external and internal vertices. Then, the linked-cluster theorem applied, both for infinite and finite lattices, i.e., the unconnected diagrams in the numerator are canceled by the denominator. In this way, the nth-order in perturbation theory corresponds to summing all connected diagrams with n internal nodes. As a third and last step, we eliminated all internal nodes with two lines by fixing a subset of our variational parameters. We showed that, for our applications, this gauge fixing does not restrict the variational
Comment on "Density functional theory is straying from the path toward the exact functional"
DEFF Research Database (Denmark)
Kepp, Kasper Planeta
2017-01-01
Medvedev et al (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates that the "stra...
Density functional study of molecular interactions in secondary structures of proteins.
Takano, Yu; Kusaka, Ayumi; Nakamura, Haruki
2016-01-01
Proteins play diverse and vital roles in biology, which are dominated by their three-dimensional structures. The three-dimensional structure of a protein determines its functions and chemical properties. Protein secondary structures, including α-helices and β-sheets, are key components of the protein architecture. Molecular interactions, in particular hydrogen bonds, play significant roles in the formation of protein secondary structures. Precise and quantitative estimations of these interactions are required to understand the principles underlying the formation of three-dimensional protein structures. In the present study, we have investigated the molecular interactions in α-helices and β-sheets, using ab initio wave function-based methods, the Hartree-Fock method (HF) and the second-order Møller-Plesset perturbation theory (MP2), density functional theory, and molecular mechanics. The characteristic interactions essential for forming the secondary structures are discussed quantitatively.
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.)
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
Hierarchical wave functions revisited
International Nuclear Information System (INIS)
Li Dingping.
1997-11-01
We study the hierarchical wave functions on a sphere and on a torus. We simplify some wave functions on a sphere or a torus using the analytic properties of wave functions. The open question, the construction of the wave function for quasi electron excitation on a torus, is also solved in this paper. (author)
Ferenczy, György G
2013-04-05
Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.
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
Bialynicki-Birula, Iwo
2005-01-01
Photon wave function is a controversial concept. Controversies stem from the fact that photon wave functions can not have all the properties of the Schroedinger wave functions of nonrelativistic wave mechanics. Insistence on those properties that, owing to peculiarities of photon dynamics, cannot be rendered, led some physicists to the extreme opinion that the photon wave function does not exist. I reject such a fundamentalist point of view in favor of a more pragmatic approach. In my view, t...
Ferenczy, György G
2013-04-05
The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.
On the XFEL Schrödinger Equation: Highly Oscillatory Magnetic Potentials and Time Averaging
Antonelli, Paolo; Athanassoulis, Agisillaos; Hajaiej, Hichem; Markowich, Peter A.
2014-01-01
We analyse a nonlinear Schrödinger equation for the time-evolution of the wave function of an electron beam, interacting selfconsistently through a Hartree-Fock nonlinearity and through the repulsive Coulomb interaction of an atomic nucleus
Scaling function, spectral function and nucleon momentum distribution in nuclei
International Nuclear Information System (INIS)
Antonov, A.N.; Ivanov, M.V.; Caballero, J.A.; Barbaro, M.B.; Udias, J.M.; Moya de Guerra, E.; Donnelly, T.W.
2010-01-01
The aim of the study is to find a good simultaneous description of the spectral function and the momentum distribution in relation to the realistic scaling function obtained from inclusive electron-nuclei scattering experiments. We start with a modified Hartree-Fock spectral function in which the energy dependent part (δ-function) is replaced by the Gaussian distributions with hole state widths as free parameters. We calculate the scaling function and the nucleon momentum distribution on the basis of the spectral function constructed in this way, trying to find a good description of the experimental data. The obtained scaling function has a weak asymmetry and the momentum distribution has not got a high-momentum tail in the case when harmonic-oscillator single-particle wave functions are used. So, to improve the behavior of the momentum distribution we used the basis of natural orbitals (NO) in which short-range correlations are partly incorporated. The results for the scaling function show again a weak asymmetry, but in this case the momentum distribution has a high-momentum tail. As a next step we include final-state interactions (FSI) in the calculations to reproduce the experimentally observed asymmetry of the scaling function. (author)
Covariant density functional theory: predictive power and first attempts of a microscopic derivation
Ring, Peter
2018-05-01
We discuss systematic global investigations with modern covariant density functionals. The number of their phenomenological parameters can be reduced considerable by using microscopic input from ab-initio calculations in nuclear matter. The size of the tensor force is still an open problem. Therefore we use the first full relativistic Brueckner-Hartree-Fock calculations in finite nuclear systems in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.
Covariant density functional theory: predictive power and first attempts of a microscopic derivation
Directory of Open Access Journals (Sweden)
Ring Peter
2018-01-01
Full Text Available We discuss systematic global investigations with modern covariant density functionals. The number of their phenomenological parameters can be reduced considerable by using microscopic input from ab-initio calculations in nuclear matter. The size of the tensor force is still an open problem. Therefore we use the first full relativistic Brueckner-Hartree-Fock calculations in finite nuclear systems in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.
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
Micrononcasual Euclidean wave functions
International Nuclear Information System (INIS)
Enatsu, H.; Takenaka, A.; Okazaki, M.
1978-01-01
A theory which describes the internal attributes of hadrons in terms of space-time wave functions is presented. In order to develop the theory on the basis of a rather realistic model, covariant wave equations are first derived for the deuteron, in which the co-ordinates of the centre of mass of two nucleons can be defined unambiguously. Then the micro-noncasual behaviour of virtual mesons mediating between the two nucleons is expressed by means of wave functions depending only on the relative Euclidean co-ordinates with respect to the centre of mass of the two nucleons; the wave functions are assumed to obey the 0 4 and SU 2 x SU 2 groups. The properties of the wave functions under space inversion, time reversal and particle-antiparticle conjugation are investigated. It is found that the internal attributes of the mesons, such as spin, isospin, strangeness, intrinsic parity, charge parity and G-parity are explained consistently. The theory is applicable also to the case of baryons
Semiclassical multicomponent wave function
Mostovoy, M.V.
A consistent method for obtaining the semiclassical multicomponent wave function for any value of adiabatic parameter is discussed and illustrated by examining the motion of a neutral particle in a nonuniform magnetic field. The method generalizes the Bohr-Sommerfeld quantization rule to
International Nuclear Information System (INIS)
Levine, R.D.
1988-01-01
Statistical considerations are applied to quantum mechanical amplitudes. The physical motivation is the progress in the spectroscopy of highly excited states. The corresponding wave functions are strongly mixed. In terms of a basis set of eigenfunctions of a zeroth-order Hamiltonian with good quantum numbers, such wave functions have contributions from many basis states. The vector x is considered whose components are the expansion coefficients in that basis. Any amplitude can be written as a dagger x x. It is argued that the components of x and hence other amplitudes can be regarded as random variables. The maximum entropy formalism is applied to determine the corresponding distribution function. Two amplitudes a dagger x x and b dagger x x are independently distributed if b dagger x a = 0. It is suggested that the theory of quantal measurements implies that, in general, one can one determine the distribution of amplitudes and not the amplitudes themselves
Chen, Zhanbin
2018-05-01
The process of excitation of highly charged Fe XXIV ion embedded in weakly coupled plasmas by electron impact is studied, together with the subsequent radiative decay. For the target structure, the calculation is performed using the multiconfiguration Dirac-Hartree-Fock method incorporating the Debye-Hückel potential for the electron-nucleus interaction. Fine-structure levels of the 1s22p and 1s2s2p configurations and the transition properties among these levels are presented over a wide range of screening parameters. For the collision dynamics, the distorted-wave method in the relativistic frame is adopted to include the effect of plasma background, in which the interparticle interactions in the system are described by screened interactions of the Debye-Hückel type. The continuum wave function of the projectile electron is obtained by solving the modified Dirac equations. The influence of plasma strength on the cross section, the linear polarization, and the angular distribution of x-ray photon emission are investigated in detail. Comparison of the present results with experimental data and other theoretical predictions, when available, is made.
Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities
International Nuclear Information System (INIS)
Hirata, So; Ivanov, Stanislav; Bartlett, Rodney J.; Grabowski, Ireneusz
2005-01-01
Time-dependent density-functional theory (TDDFT) employing the exact-exchange functional has been formulated on the basis of the optimized-effective-potential (OEP) method of Talman and Shadwick for second-order molecular properties and implemented into a Gaussian-basis-set, trial-vector algorithm. The only approximation involved, apart from the lack of correlation effects and the use of Gaussian-type basis functions, was the consistent use of the adiabatic approximation in the exchange kernel and in the linear response function. The static and dynamic polarizabilities and their anisotropy predicted by the TDDFT with exact exchange (TDOEP) agree accurately with the corresponding values from time-dependent Hartree-Fock theory, the exact-exchange counterpart in the wave function theory. The TDOEP is free from the nonphysical asymptotic decay of the exchange potential of most conventional density functionals or from any other manifestations of the incomplete cancellation of the self-interaction energy. The systematic overestimation of the absolute values and dispersion of polarizabilities that plagues most conventional TDDFT cannot be seen in the TDOEP
Expansions for Coulomb wave functions
Boersma, J.
1969-01-01
In this paper we derive a number of expansions for Whittaker functions, regular and irregular Coulomb wave functions. The main result consists of a new expansion for the irregular Coulomb wave functions of orders zero and one in terms of regular Coulomb wave functions. The latter expansions are
Wilbraham, Liam; Adamo, Carlo; Ciofini, Ilaria
2018-01-01
The computationally assisted, accelerated design of inorganic functional materials often relies on the ability of a given electronic structure method to return the correct electronic ground state of the material in question. Outlining difficulties with current density functionals and wave function-based approaches, we highlight why double hybrid density functionals represent promising candidates for this purpose. In turn, we show that PBE0-DH (and PBE-QIDH) offers a significant improvement over its hybrid parent functional PBE0 [as well as B3LYP* and coupled cluster singles and doubles with perturbative triples (CCSD(T))] when computing spin-state splitting energies, using high-level diffusion Monte Carlo calculations as a reference. We refer to the opposing influence of Hartree-Fock (HF) exchange and MP2, which permits higher levels of HF exchange and a concomitant reduction in electronic density error, as the reason for the improved performance of double-hybrid functionals relative to hybrid functionals. Additionally, using 16 transition metal (Fe and Co) complexes, we show that low-spin states are stabilised by increasing contributions from MP2 within the double hybrid formulation. Furthermore, this stabilisation effect is more prominent for high field strength ligands than low field strength ligands.
International Nuclear Information System (INIS)
Bertolus, Marjorie; Major, Mohamed; Brenner, Valerie
2012-01-01
The validity of the description of the DFT approximations currently implemented in plane wave DFT codes (LDA, GGA, meta-GGA, hybrid, GGA + empirical dispersion correction) for interactions between rare gases and open-shell atoms which form materials is poorly known. We have performed a first assessment of the accuracy of these functionals for the description of the bonds formed by helium, argon, krypton and xenon with various open-shell atoms. This evaluation has been done on model molecular systems for which precise experimental data are available and reference post-Hartree-Fock calculations (CCSD(T) using large basis sets) are feasible. The results show that when the rare gas atom shares density with the neighbouring atoms, the GGA functionals yield good geometries and qualitatively correct binding energies, even if these are quite significantly overestimated. The use of hybrid functionals enables us to obtain good geometries and satisfactory binding energies. For compounds in which the rare gas atom forms weak dispersive-like bonding, the accuracy yielded by the various functionals is not as good. No functional gives satisfactory binding energies for all the compounds investigated. Several GGA and hybrid functionals yield correct geometries, even if some isomers are not obtained. One GGA functional (PBE) yields qualitatively correct results for the compounds of the three rare gases and several hybrid functionals give satisfactory energies for He compounds. The addition of an empirical dispersive correction improves the results on association compounds, but several isomers are not found. (authors)
Bertolus, Marjorie; Major, Mohamed; Brenner, Valérie
2012-01-14
The validity of the description of the DFT approximations currently implemented in plane wave DFT codes (LDA, GGA, meta-GGA, hybrid, GGA + empirical dispersion correction) for interactions between rare gases and open-shell atoms which form materials is poorly known. We have performed a first assessment of the accuracy of these functionals for the description of the bonds formed by helium, argon, krypton and xenon with various open-shell atoms. This evaluation has been done on model molecular systems for which precise experimental data are available and reference post-Hartree-Fock calculations (CCSD(T) using large basis sets) are feasible. The results show that when the rare gas atom shares density with the neighbouring atoms, the GGA functionals yield good geometries and qualitatively correct binding energies, even if these are quite significantly overestimated. The use of hybrid functionals enables us to obtain good geometries and satisfactory binding energies. For compounds in which the rare gas atom forms weak dispersive-like bonding, the accuracy yielded by the various functionals is not as good. No functional gives satisfactory binding energies for all the compounds investigated. Several GGA and hybrid functionals yield correct geometries, even if some isomers are not obtained. One GGA functional (PBE) yields qualitatively correct results for the compounds of the three rare gases and several hybrid functionals give satisfactory energies for He compounds. The addition of an empirical dispersive correction improves the results on association compounds, but several isomers are not found.
Extended screened exchange functional derived from transcorrelated density functional theory.
Umezawa, Naoto
2017-09-14
We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.
Properties of resonance wave functions.
More, R. M.; Gerjuoy, E.
1973-01-01
Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.
International Nuclear Information System (INIS)
Dahl, J. P.; Varro, S.; Wolf, A.; Schleich, W. P.
2007-01-01
We derive explicit expressions for the Wigner function of wave functions in D dimensions which depend on the hyperradius--that is, of s waves. They are based either on the position or the momentum representation of the s wave. The corresponding Wigner function depends on three variables: the absolute value of the D-dimensional position and momentum vectors and the angle between them. We illustrate these expressions by calculating and discussing the Wigner functions of an elementary s wave and the energy eigenfunction of a free particle
DEFF Research Database (Denmark)
Dahl, Jens Peder; Varro, S.; Wolf, A.
2007-01-01
We derive explicit expressions for the Wigner function of wave functions in D dimensions which depend on the hyperradius-that is, of s waves. They are based either on the position or the momentum representation of the s wave. The corresponding Wigner function depends on three variables......: the absolute value of the D-dimensional position and momentum vectors and the angle between them. We illustrate these expressions by calculating and discussing the Wigner functions of an elementary s wave and the energy eigenfunction of a free particle....
Photoelectron wave function in photoionization: plane wave or Coulomb wave?
Gozem, Samer; Gunina, Anastasia O; Ichino, Takatoshi; Osborn, David L; Stanton, John F; Krylov, Anna I
2015-11-19
The calculation of absolute total cross sections requires accurate wave functions of the photoelectron and of the initial and final states of the system. The essential information contained in the latter two can be condensed into a Dyson orbital. We employ correlated Dyson orbitals and test approximate treatments of the photoelectron wave function, that is, plane and Coulomb waves, by comparing computed and experimental photoionization and photodetachment spectra. We find that in anions, a plane wave treatment of the photoelectron provides a good description of photodetachment spectra. For photoionization of neutral atoms or molecules with one heavy atom, the photoelectron wave function must be treated as a Coulomb wave to account for the interaction of the photoelectron with the +1 charge of the ionized core. For larger molecules, the best agreement with experiment is often achieved by using a Coulomb wave with a partial (effective) charge smaller than unity. This likely derives from the fact that the effective charge at the centroid of the Dyson orbital, which serves as the origin of the spherical wave expansion, is smaller than the total charge of a polyatomic cation. The results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion.
Scemama, Anthony; Caffarel, Michel; Ramírez-Solís, Alejandro
2009-08-06
We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 O4 reaction and its evolution along the reaction coordinate using the electron pair localization function (EPLF) [Scemama, A.; Chaquin, P.; Caffarel, M. J. Chem. Phys. 2004, 121, 1725]. To do that, the 3D topology of the EPLF calculated with quantum Monte Carlo (at both variational and fixed-node-diffusion Monte Carlo levels) using Hartree-Fock, multiconfigurational CASSCF, and explicitly correlated trial wave functions is analyzed. At the O4 equilibrium geometry the EPLF analysis reveals four equivalent covalent bonds and two lone pairs on each oxygen atom. Along the reaction path toward dissociation it is found that the two oxygen-oxygen bonds are not broken simultaneously but sequentially, and then the lone pairs are rearranged. In a more general perspective, the usefulness of the EPLF as a unique tool to analyze the topology of electron pairing in nontrivial chemical bonding situations as well as to visualize the major steps involved in chemical reactivity is emphasized. In contrast with most standard schemes to reveal electron localization (atoms in molecules, electron localization function, natural bond orbital, etc.), the newly introduced EPLF function gives a direct access to electron pairings in molecules.
Potential harmonic expansion for atomic wave functions
International Nuclear Information System (INIS)
Fabre de la Ripelle, M.; Larsen, S.Y.
1991-01-01
One way to reduce the large degeneracy of the Hyperspherical Harmonic basis for solving few- and many-body bound state problems is to introduce an optimal basis truncation called the Potential Harmonic (PH) basis. Various PH truncation schemes are introduced, and their accuracies are evaluated in predicting the energies of the Helium and H - ground states , and the excited 2 1 S level of the Helium atom. It was found that the part of the PH basis that accounts for one-body correlations gives a better ground state energy for He than the Hartree-Fock approximation. When an orthogonal complement is introduced to the basis to account for e-e correlations, the error in the binding energy is found to be .00025 au and .00015 au for ground and excited helium, resp., and .00035 au for H - . Furthermore, the PH truncation is about 99.9% accurate in accounting for contributions coming from large values of the global angular momentum. This PH scheme is also much more accurate than previous versions based on the Faddeev equations. The present results indicate that the PH truncation can render the Hyperspherical Harmonic method useful for systems with N>3. (R.P.) 14 refs., 4 tabs
On the way to a microscopic derivation of covariant density functionals in nuclei
Ring, Peter
2018-02-01
Several methods are discussed to derive covariant density functionals from the microscopic input of bare nuclear forces. In a first step there are semi-microscopic functionals, which are fitted to ab-initio calculations of nuclear matter and depend in addition on very few phenomenological parameters. They are able to describe nuclear properties with the same precision as fully phenomenological functionals. In a second step we present first relativistic Brueckner-Hartree-Fock calculations in finite nuclei in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.
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....
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)
Recent advances in density functional methods, pt. 1-2
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
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.)
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....
Wave-function functionals for the density
International Nuclear Information System (INIS)
Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht
2011-01-01
We extend the idea of the constrained-search variational method for the construction of wave-function functionals ψ[χ] of functions χ. The search is constrained to those functions χ such that ψ[χ] reproduces the density ρ(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals ψ[χ] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals ψ[χ] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle operators W=Σ i r i n , n=-2,-1,1,2, W=Σ i δ(r i ) are exact, as must be the case. The expectations of the kinetic energy operator W=-(1/2)Σ i ∇ i 2 , the two-particle operators W=Σ n u n , n=-2,-1,1,2, where u=|r i -r j |, and the energy are accurate. We note that the construction of such functionals ψ[χ] is an application of the Levy-Lieb constrained-search definition of density functional theory. It is thereby possible to rigorously determine which functional ψ[χ] is closer to the true wave function.
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...
Calibration of Sn-119 isomer shift using ab initio wave function methods
Kurian, Reshmi; Filatov, Michael
2009-01-01
The isomer shift for the 23.87 keV M1 resonant transition in the Sn-119 nucleus is calibrated with the help of ab initio calculations. The calibration constant alpha(Sn-119) obtained from Hartree-Fock (HF) calculations (alpha(HF)(Sn-119)=(0.081 +/- 0.002)a(0)(-3) mm/s) and from second-order
Relativistic bound state wave functions
International Nuclear Information System (INIS)
Micu, L.
2005-01-01
A particular method of writing the bound state wave functions in relativistic form is applied to the solutions of the Dirac equation with confining potentials in order to obtain a relativistic description of a quark antiquark bound system representing a given meson. Concerning the role of the effective constituent in the present approach we first observe that without this additional constituent we couldn't expand the bound state wave function in terms of products of free states. Indeed, we notice that if the wave function depends on the relative coordinates only, all the expansion coefficients would be infinite. Secondly we remark that the effective constituent enabled us to give a Lorentz covariant meaning to the potential energy of the bound system which is now seen as the 4th component of a 4-momentum. On the other side, by relating the effective constituent to the quantum fluctuations of the background field which generate the binding, we provided a justification for the existence of some spatial degrees of freedom accompanying the interaction potential. These ones, which are quite unusual in quantum mechanics, in our model are the natural consequence of the the independence of the quarks and can be seen as the effect of the imperfect cancellation of the vector momenta during the quantum fluctuations. Related with all these we remark that the adequate representation for the relativistic description of a bound system is the momentum representation, because of the transparent and easy way of writing the conservation laws and the transformation properties of the wave functions. The only condition to be fulfilled is to find a suitable way to take into account the potential energy of the bound system. A particular feature of the present approach is that the confining forces are due to a kind of glue where both quarks are embedded. This recalls other bound state models where the wave function is factorized in terms of constituent wave functions and the confinement is
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...
Model wave functions for the deuteron
International Nuclear Information System (INIS)
Certov, A.; Mathelitsch, L.; Moravcsik, M.J.
1987-01-01
Model wave functions are constructed for the deuteron to facilitate the unambiguous exploration of dependencies on the percentage D state and on the small-, medium-, and large-distance parts of the deuteron wave function. The wave functions are constrained by those deuteron properties which are accurately known experimentally, and are in an analytic form which is easily integrable in expressions usually encountered in the use of such wave functions
Gravity induced wave function collapse
Gasbarri, G.; Toroš, M.; Donadi, S.; Bassi, A.
2017-11-01
Starting from an idea of S. L. Adler [in Quantum Nonlocality and Reality: 50 Years of Bell's Theorem, edited by M. Bell and S. Gao (Cambridge University Press, Cambridge, England 2016)], we develop a novel model of gravity induced spontaneous wave function collapse. The collapse is driven by complex stochastic fluctuations of the spacetime metric. After deriving the fundamental equations, we prove the collapse and amplification mechanism, the two most important features of a consistent collapse model. Under reasonable simplifying assumptions, we constrain the strength ξ of the complex metric fluctuations with available experimental data. We show that ξ ≥10-26 in order for the model to guarantee classicality of macro-objects, and at the same time ξ ≤10-20 in order not to contradict experimental evidence. As a comparison, in the recent discovery of gravitational waves in the frequency range 35 to 250 Hz, the (real) metric fluctuations reach a peak of ξ ˜10-21.
Open-system Kohn-Sham density functional theory.
Zhou, Yongxi; Ernzerhof, Matthias
2012-03-07
A simple model for electron transport through molecules is provided by the source-sink potential (SSP) method [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)]. In SSP, the boundary conditions of having an incoming and outgoing electron current are enforced through complex potentials that are added to the Hamiltonian. Depending on the sign of the imaginary part of the potentials, current density is generated or absorbed. In this way, a finite system can be used to model infinite molecular electronic devices. The SSP has originally been developed for the Hückel method and subsequently it has been extended [F. Goyer and M. Ernzerhof, J. Chem. Phys. 134, 174101 (2011)] to the Hubbard model. Here we present a step towards its generalization for first-principles electronic structure theory methods. In particular, drawing on our earlier work, we discuss a new generalized density functional theory for complex non-Hermitian Hamiltonians. This theory enables us to combine SSP and Kohn-Sham theory to obtain a method for the description of open systems that exchange current density with their environment. Similarly, the Hartree-Fock method is extended to the realm of non-Hermitian, SSP containing Hamiltonians. As a proof of principle, we present the first applications of complex-density functional theory (CODFT) as well as non-Hermitian Hartree-Fock theory to electron transport through molecules. © 2012 American Institute of Physics
Rudberg, Elias
2012-02-01
Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals.
International Nuclear Information System (INIS)
Rudberg, Elias
2012-01-01
Self-consistency-based Kohn-Sham density functional theory (KS-DFT) electronic structure calculations with Gaussian basis sets are reported for a set of 17 protein-like molecules with geometries obtained from the Protein Data Bank. It is found that in many cases such calculations do not converge due to vanishing HOMO-LUMO gaps. A sequence of polyproline I helix molecules is also studied and it is found that self-consistency calculations using pure functionals fail to converge for helices longer than six proline units. Since the computed gap is strongly correlated to the fraction of Hartree-Fock exchange, test calculations using both pure and hybrid density functionals are reported. The tested methods include the pure functionals BLYP, PBE and LDA, as well as Hartree-Fock and the hybrid functionals BHandHLYP, B3LYP and PBE0. The effect of including solvent molecules in the calculations is studied, and it is found that the inclusion of explicit solvent molecules around the protein fragment in many cases gives a larger gap, but that convergence problems due to vanishing gaps still occur in calculations with pure functionals. In order to achieve converged results, some modeling of the charge distribution of solvent water molecules outside the electronic structure calculation is needed. Representing solvent water molecules by a simple point charge distribution is found to give non-vanishing HOMO-LUMO gaps for the tested protein-like systems also for pure functionals. (fast track communication)
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
Calculations of transitions in singly ionised iron
International Nuclear Information System (INIS)
Donnelly, M.P.
1999-04-01
The thesis gives a general overview of the atomic structure, introducing the relevant quantum mechanical concepts. Theoretical methods for determining the wave functions, like the Hartree-Fock Methode and the Hylleraas-Undheim Principle are discussed. Methods for obtaining atomic data by theoretical and by experimental means are discussed. Finally sextet transitions in FeII are treated in some detail
International Nuclear Information System (INIS)
Petris, L.
1979-01-01
This report summarizes the results obtained with the nucleon-nucleon potential presented previously for: 1) the deuteron properties and wave function, 2) a Hartree-Fock calculation on O 16 , and 3) the perturbation V-matrix and G-matrix results for the potential in relation to the results of other potentials and to saturation
Densities, form factors, transitions and multipole moments in the s-d shell, with the Skyrme force
International Nuclear Information System (INIS)
Oliveira, D.R. de; Mizrahi, S.S.
1977-09-01
The nuclear densities, radii, multipole moments, form-factors and transition probabilities obtained for the A = 4n type of nuclei in the s-d shell are reported, using the Hartree-Fock wave functions calculated with the Skyrme force. Experimental data and theoretical values derived by others are shown for comparison [pt
DEFF Research Database (Denmark)
Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.
2013-01-01
of the four-component relativistic linear response method at the self-consistent field single reference level. Benefits of employing the London atomic orbitals in relativistic calculations are illustrated with Hartree-Fock wave functions on the XF3 (X = N, P, As, Sb, Bi) series of molecules. Significantly...
Microscopy of electronic wave function
International Nuclear Information System (INIS)
Harb, M.
2010-01-01
This work of thesis aims to visualize, on a position sensitive detector, the spatial oscillations of slow electrons (∼ meV) emitted by a threshold photoionization in the presence of an external electric field. The interference figure obtained represents the square magnitude of electronic wavefunction. This fundamental work allows us to have access to the electronic dynamics and thus to highlight several quantum mechanisms that occur at the atomic scale (field Coulomb, electron/electron interaction..). Despite the presence an electronic core in Li atom, we have succeeded, experimentally and for the first time, in visualizing the wave function associated with the quasi-discrete Stark states coupled to the ionization continuum. Besides, using simulations of wave packet propagation, based on the 'Split-operator' method, we have conducted a comprehensive study of the H, Li and Cs atoms while revealing the significant effects of the Stark resonances. A very good agreement, on and off resonances, was obtained between simulated and experimental results. In addition, we have developed a generalized analytical model to understand deeply the function of VMI (Velocity-Map Imaging) spectrometer. This model is based on the paraxial approximation; it is based on matrix optics calculation by making an analogy between the electronic trajectory and the light beam. An excellent agreement was obtained between the model predictions and the experimental results. (author)
Covariance Function for Nearshore Wave Assimilation Systems
2018-01-30
which is applicable for any spectral wave model. The four dimensional variational (4DVar) assimilation methods are based on the mathematical ...covariance can be modeled by a parameterized Gaussian function, for nearshore wave assimilation applications , the covariance function depends primarily on...SPECTRAL ACTION DENSITY, RESPECTIVELY. ............................ 5 FIGURE 2. TOP ROW: STATISTICAL ANALYSIS OF THE WAVE-FIELD PROPERTIES AT THE
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.
International Nuclear Information System (INIS)
Szasz, L.; Berrios-Pagan, I.; McGinn, G.
1975-01-01
A new Density-Functional formula is constructed for atoms. The kinetic energy of the electron is divided into two parts: the kinetic self-energy and the orthogonalization energy. Calculations were made for the total energies of neutral atoms, positive ions and for the He isoelectronic series. For neutral atoms the results match the Hartree-Fock energies within 1% for atoms with N 36 the results generally match the HF energies within 0.1%. For positive ions the results are fair; for the molecular applications a simplified model is developed in which the kinetic energy consists of the Weizsaecker term plus the Fermi energy reduced by a continuous function. (orig.) [de
Wind wave source functions in opposing seas
Langodan, Sabique
2015-08-26
The Red Sea is a challenge for wave modeling because of its unique two opposed wave systems, forced by opposite winds and converging at its center. We investigate the different physical aspects of wave evolution and propagation in the convergence zone. The two opposing wave systems have similar amplitude and frequency, each driven by the action of its own wind. Wave patterns at the centre of the Red Sea, as derived from extensive tests and intercomparison between model and measured data, suggest that the currently available wave model source functions may not properly represent the evolution of the local fields that appear to be characterized by a less effective wind input and an enhanced white-capping. We propose and test a possible simple solution to improve the wave-model simulation under opposing winds and waves condition. This article is protected by copyright. All rights reserved.
Faddeev wave function decomposition using bipolar harmonics
International Nuclear Information System (INIS)
Friar, J.L.; Tomusiak, E.L.; Gibson, B.F.; Payne, G.L.
1981-01-01
The standard partial wave (channel) representation for the Faddeev solution to the Schroedinger equation for the ground state of 3 nucleons is written in terms of functions which couple the interacting pair and spectator angular momenta to give S, P, and D waves. For each such coupling there are three terms, one for each of the three cyclic permutations of the nucleon coordinates. A series of spherical harmonic identities is developed which allows writing the Faddeev solution in terms of a basis set of 5 bipolar harmonics: 1 for S waves; 1 for P waves; and 3 for D waves. The choice of a D-wave basis is largely arbitrary, and specific choices correspond to the decomposition schemes of Derrick and Blatt, Sachs, Gibson and Schiff, and Bolsterli and Jezak. The bipolar harmonic form greatly simplifies applications which utilize the wave function, and we specifically discuss the isoscalar charge (or mass) density and the 3 He Coulomb energy
A simple and realistic triton wave function
International Nuclear Information System (INIS)
Lomnitz-Adler, J.; Pandharipande, V.R.
1980-01-01
We propose a simple triton wave function that consists of a product of three correlation operators operating on a three-body spin-isospin state. This wave function is formally similar to that used in the recent variational theories of nuclear matter, the main difference being in the long-range behavior of the correlation operators. Variational calculations are carried out with the Reid potential, using this wave function in the so-called 'symmetrized product' and 'independent pair' forms. The triton energy and density distributions obtained with the symmetrized product wave function agree with those obtained in Faddeev and other variational calculations using harmonic oscillator states. The proposed wave function and calculational methods can be easily generalized to treat the four-nucleon α-particle. (orig.)
Multiconfigurational Green's function approaches in quantum chemistry
International Nuclear Information System (INIS)
Yeager, D.L.
1984-01-01
The author discusses multiconfigurational Green's function techniques and generalizations. In particular he is interested in developing and applying these techniques for isolated atoms and small molecules. Furthermore, he develops formalisms that are fairly clear, accurate, and capable of being applied to open-shell and highly-correlated systems as well as to closed-shell systems with little electronic correlation. The two kinds of Green's functions that this article discusses are the single-particle Green's function and the retarded two-time Green's function in the energy representation. The poles of the former give the ionization potentials and electron affinities while the poles of the latter give the excitation energies. The multiconfigurational approximations are known as the multiconfigurational electron propagator (MCEP) and the multiconfigurational time-dependent Hartree-Fock (MCTDHF) (also known as the multiconfigurational random phase approximation (MCRPA) or the multiconfigurational linear response), respectively. 44 references
On the description of electronic final states in the K-shell ionization by protons
International Nuclear Information System (INIS)
Aashamar, O.; Kocbach, L.
1976-06-01
The choice of free electronic wave functions in the description of K-shell ionization by protons is discussed. The previously known discrepancies between PWBA and SCA results are shown to be entirely due to two different choices of electronic wave functions. Calculations in the SCA framework with Hartree-Fock-Slater wave functions are reported. Some general features of the SCA calculations are discussed. (Auth.)
Neutrino wave function and oscillation suppression
International Nuclear Information System (INIS)
Dolgov, A.D.; Lychkovskiy, O.V.; Mamonov, A.A.; Okun, L.B.; Schepkin, M.G.
2005-01-01
We consider a thought experiment, in which a neutrino is produced by an electron on a nucleus in a crystal. The wave function of the oscillating neutrino is calculated assuming that the electron is described by a wave packet. If the electron is relativistic and the spatial size of its wave packet is much larger than the size of the crystal cell, then the wave packet of the produced neutrino has essentially the same size as the wave packet of the electron. We investigate the suppression of neutrino oscillations at large distances caused by two mechanisms: (1) spatial separation of wave packets corresponding to different neutrino masses; (2) neutrino energy dispersion for given neutrino mass eigenstates. We resolve the contributions of these two mechanisms. (orig.)
Integral transform technique for meson wave functions
International Nuclear Information System (INIS)
Bakulev, A.P.; Mikhajlov, S.V.
1996-01-01
In a recent paper [1] we proposed a new approach for extracting the wave function of the π-meson φ π (x) and the masses and wave functions of its first resonances from the new QCD sum rules for nondiagonal correlators obtained in [2]. Here, we test our approach using an exactly solvable toy model as an illustrating example. We demonstrate the validity of the method and suggest a pure algebraic procedure for extracting the masses and wave functions relating to the case under investigation. We also explore the stability of the procedure under perturbations of the theoretical part of the sum rule. In application to the pion case, this results not only in the mass and wave function of the first resonance (π'), but also in the estimation of π''-mass. 17 refs., 11 figs
On single nucleon wave functions in nuclei
International Nuclear Information System (INIS)
Talmi, Igal
2011-01-01
The strong and singular interaction between nucleons, makes the nuclear many body theory very complicated. Still, nuclei exhibit simple and regular features which are simply described by the shell model. Wave functions of individual nucleons may be considered just as model wave functions which bear little resemblance to the real ones. There is, however, experimental evidence for the reality of single nucleon wave functions. There is a simple method of constructing such wave functions for valence nucleons. It is shown that this method can be improved by considering the polarization of the core by the valence nucleon. This gives rise to some rearrangement energy which affects the single valence nucleon energy within the nucleus.
Noncommuting limits of oscillator wave functions
International Nuclear Information System (INIS)
Daboul, J.; Pogosyan, G. S.; Wolf, K. B.
2007-01-01
Quantum harmonic oscillators with spring constants k > 0 plus constant forces f exhibit rescaled and displaced Hermite-Gaussian wave functions, and discrete, lower bound spectra. We examine their limits when (k, f) → (0, 0) along two different paths. When f → 0 and then k → 0, the contraction is standard: the system becomes free with a double continuous, positive spectrum, and the wave functions limit to plane waves of definite parity. On the other hand, when k → 0 first, the contraction path passes through the free-fall system, with a continuous, nondegenerate, unbounded spectrum and displaced Airy wave functions, while parity is lost. The subsequent f → 0 limit of the nonstandard path shows the dc hysteresis phenomenon of noncommuting contractions: the lost parity reappears as an infinitely oscillating superposition of the two limiting solutions that are related by the symmetry
Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong; Brédas, Jean-Luc
2011-10-01
Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended.
The Wave Function and Quantum Reality
International Nuclear Information System (INIS)
Gao Shan
2011-01-01
We investigate the meaning of the wave function by analyzing the mass and charge density distributions of a quantum system. According to protective measurement, a charged quantum system has effective mass and charge density distributing in space, proportional to the square of the absolute value of its wave function. In a realistic interpretation, the wave function of a quantum system can be taken as a description of either a physical field or the ergodic motion of a particle. The essential difference between a field and the ergodic motion of a particle lies in the property of simultaneity; a field exists throughout space simultaneously, whereas the ergodic motion of a particle exists throughout space in a time-divided way. If the wave function is a physical field, then the mass and charge density will be distributed in space simultaneously for a charged quantum system, and thus there will exist gravitational and electrostatic self-interactions of its wave function. This not only violates the superposition principle of quantum mechanics but also contradicts experimental observations. Thus the wave function cannot be a description of a physical field but be a description of the ergodic motion of a particle. For the later there is only a localized particle with mass and charge at every instant, and thus there will not exist any self-interaction for the wave function. It is further argued that the classical ergodic models, which assume continuous motion of particles, cannot be consistent with quantum mechanics. Based on the negative result, we suggest that the wave function is a description of the quantum motion of particles, which is random and discontinuous in nature. On this interpretation, the square of the absolute value of the wave function not only gives the probability of the particle being found in certain locations, but also gives the probability of the particle being there. The suggested new interpretation of the wave function provides a natural realistic
International Nuclear Information System (INIS)
Fernandez-Varea, J.M.; Salvat, F.; Liljequist, D.
1994-09-01
The details of a Monte Carlo code for computing the penetration and energy loss of electrons and positrons in solids are described. The code, intended for electrons and positrons with energies from ∼ 100 eV to ∼ 100 keV, is based on the simulation of individual elastic and inelastic collisions. Elastic collisions are simulated using differential cross sections computed by the relativistic partial wave method applied to a muffin-tin Dirac-Hartree-Fock-Slater potential. Inelastic collisions are simulated by means of a model based on optical and photoelectric data, which are extended to the non-zero momentum transfer region by means of somewhat different algorithms for valence electron excitations and inner-shell excitations. This report focuses on the description of detailed formulae and sampling methods. 10 refs, 3 figs, 8 tabs
Expansion of continuum functions on resonance wave functions and amplitudes
International Nuclear Information System (INIS)
Bang, J.; Gareev, F.A.; Gizzatkulov, M.H.; Goncharov, S.A.
1978-01-01
To overcome difficulties encountered with wave functions of continuum spectrum (for example, in a shell model with continuum) the pole expansion (by the Mittag-Leffler theorem) of wave functions, scattering amplitudes and the Green functions with positive energies are considered. It is shown that resonance functions (the Gamov functions) form a complete set over which the continuum functions could be expanded. The general view of these expansions for final potentials and for the Coulomb repulsion potential are obtained and discussed. It is shown that the application of the method to nuclear structure calculations leads to simple algebraic equations
Heuristic method for determining outgoing waves in many-body wave functions
International Nuclear Information System (INIS)
Redish, E.F.; Tandy, P.C.; L'Huillier, M.
1975-12-01
A new and simple method is proposed for determining the kinds of outgoing waves present in a given many-body wave function. Whether any particular wave function contains ''hidden'' rearrangement components can be determined. 1 figure
Dynamic response function and large-amplitude dissipative collective motion
International Nuclear Information System (INIS)
Wu Xizhen; Zhuo Yizhong; Li Zhuxia; Sakata, Fumihiko.
1993-05-01
Aiming at exploring microscopic dynamics responsible for the dissipative large-amplitude collective motion, the dynamic response and correlation functions are introduced within the general theory of nuclear coupled-master equations. The theory is based on the microscopic theory of nuclear collective dynamics which has been developed within the time-dependent Hartree-Fock (TDHF) theory for disclosing complex structure of the TDHF-manifold. A systematic numerical method for calculating the dynamic response and correlation functions is proposed. By performing numerical calculation for a simple model Hamiltonian, it is pointed out that the dynamic response function gives an important information in understanding the large-amplitude dissipative collective motion which is described by an ensemble of trajectories within the TDHF-manifold. (author)
Relativistic deuteron wave function on light front
International Nuclear Information System (INIS)
Karmanov, V.A.
1980-01-01
In the framework of the one boson exchange model the approximate analytical expression for the deuteron wave function (WF) at relativistic relative momenta is obtained. WF depends on extra variable having the form of a unit vector and is determined by six functions instead of two ones (S-and D-waves) in the nonrelativistic case. At moderate momenta the WF is matched with WF in the Reid model. It is emphasized the importance of indication of the qualitative observed phenomena associated with change of parametrization and spin structure of relativistic deuteron WF
Wave function of free electron in a strong laser plasma
International Nuclear Information System (INIS)
Zhu Shitong; Shen Wenda; Guo Qizhi
1993-01-01
The wave function of free electron in a strong laser plasma is obtained by solving exactly the Dirac equation in a curved space-time with optical metric for the laser plasma. When the laser field is diminished to zero, the wave function is naturally reduced to relativistic wave function of free electron. The possible application of the wave function is discussed
Twist-2 Light-Cone Pion Wave Function
Belyaev, V. M.; Johnson, Mikkel B.
1997-01-01
We present an analysis of the existing constraints for the twist-2 light-cone pion wave function. We find that existing information on the pion wave function does not exclude the possibility that the pion wave function attains its asymptotic form. New bounds on the parameters of the pion wave function are presented.
Wigner functions for evanescent waves.
Petruccelli, Jonathan C; Tian, Lei; Oh, Se Baek; Barbastathis, George
2012-09-01
We propose phase space distributions, based on an extension of the Wigner distribution function, to describe fields of any state of coherence that contain evanescent components emitted into a half-space. The evanescent components of the field are described in an optical phase space of spatial position and complex-valued angle. Behavior of these distributions upon propagation is also considered, where the rapid decay of the evanescent components is associated with the exponential decay of the associated phase space distributions. To demonstrate the structure and behavior of these distributions, we consider the fields generated from total internal reflection of a Gaussian Schell-model beam at a planar interface.
Covariant density functional theory: The role of the pion
International Nuclear Information System (INIS)
Lalazissis, G. A.; Karatzikos, S.; Serra, M.; Otsuka, T.; Ring, P.
2009-01-01
We investigate the role of the pion in covariant density functional theory. Starting from conventional relativistic mean field (RMF) theory with a nonlinear coupling of the σ meson and without exchange terms we add pions with a pseudovector coupling to the nucleons in relativistic Hartree-Fock approximation. In order to take into account the change of the pion field in the nuclear medium the effective coupling constant of the pion is treated as a free parameter. It is found that the inclusion of the pion to this sort of density functionals does not destroy the overall description of the bulk properties by RMF. On the other hand, the noncentral contribution of the pion (tensor coupling) does have effects on single particle energies and on binding energies of certain nuclei.
KIDS Nuclear Energy Density Functional: 1st Application in Nuclei
Gil, Hana; Papakonstantinou, Panagiota; Hyun, Chang Ho; Oh, Yongseok
We apply the KIDS (Korea: IBS-Daegu-Sungkyunkwan) nuclear energy density functional model, which is based on the Fermi momentum expansion, to the study of properties of lj-closed nuclei. The parameters of the model are determined by the nuclear properties at the saturation density and theoretical calculations on pure neutron matter. For applying the model to the study of nuclei, we rely on the Skyrme force model, where the Skyrme force parameters are determined through the KIDS energy density functional. Solving Hartree-Fock equations, we obtain the energies per particle and charge radii of closed magic nuclei, namely, 16O, 28O, 40Ca, 48Ca, 60Ca, 90Zr, 132Sn, and 208Pb. The results are compared with the observed data and further improvement of the model is shortly mentioned.
DEFF Research Database (Denmark)
Madsen, Lars Bojer; Tolstikhin, Oleg I.; Morishita, Toru
2012-01-01
The recently developed weak-field asymptotic theory [ Phys. Rev. A 84 053423 (2011)] is applied to the analysis of tunneling ionization of a molecular ion (H2+), several homonuclear (H2, N2, O2) and heteronuclear (CO, HF) diatomic molecules, and a linear triatomic molecule (CO2) in a static...... electric field. The dependence of the ionization rate on the angle between the molecular axis and the field is determined by a structure factor for the highest occupied molecular orbital. This factor is calculated using a virtually exact discrete variable representation wave function for H2+, very accurate...... Hartree-Fock wave functions for the diatomics, and a Hartree-Fock quantum chemistry wave function for CO2. The structure factors are expanded in terms of standard functions and the associated structure coefficients, allowing the determination of the ionization rate for any orientation of the molecule...
Optimization of nonlinear wave function parameters
International Nuclear Information System (INIS)
Shepard, R.; Minkoff, M.; Chemistry
2006-01-01
An energy-based optimization method is presented for our recently developed nonlinear wave function expansion form for electronic wave functions. This expansion form is based on spin eigenfunctions, using the graphical unitary group approach (GUGA). The wave function is expanded in a basis of product functions, allowing application to closed-shell and open-shell systems and to ground and excited electronic states. Each product basis function is itself a multiconfigurational function that depends on a relatively small number of nonlinear parameters called arc factors. The energy-based optimization is formulated in terms of analytic arc factor gradients and orbital-level Hamiltonian matrices that correspond to a specific kind of uncontraction of each of the product basis functions. These orbital-level Hamiltonian matrices give an intuitive representation of the energy in terms of disjoint subsets of the arc factors, they provide for an efficient computation of gradients of the energy with respect to the arc factors, and they allow optimal arc factors to be determined in closed form for subspaces of the full variation problem. Timings for energy and arc factor gradient computations involving expansion spaces of > 10 24 configuration state functions are reported. Preliminary convergence studies and molecular dissociation curves are presented for some small molecules
Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.
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.
Discrete expansions of continuum wave functions
International Nuclear Information System (INIS)
Bang, J.; Ershov, S.N.; Gareev, F.A.; Kazacha, G.S.
1980-01-01
Different methods of expanding continuum wave functions in terms of discrete basis sets are discussed. The convergence properties of these expansions are investigated, both from a mathematical and a numerical point of view, for the case of potentials of Woods-Saxon and square well type. (orig.)
The puzzling entanglement of Schroedinger's wave function
International Nuclear Information System (INIS)
Ghirardi, G.C.; Rimini, A.; Weber, T.
1987-05-01
A brief review of the conceptual difficulties met by the quantum formalism is presented. The main attempts to overcome these difficulties are considered and their limitations are pointed out. A recent proposal based on the assumption of the occurrence of a specific type of wave function collapse is discussed and its consequences for the above-mentioned problems are analyzed. (author). 28 refs
Wind wave source functions in opposing seas
Langodan, Sabique; Cavaleri, Luigi; Viswanadhapalli, Yesubabu; Hoteit, Ibrahim
2015-01-01
that the currently available wave model source functions may not properly represent the evolution of the local fields that appear to be characterized by a less effective wind input and an enhanced white-capping. We propose and test a possible simple solution
Semiclassical initial value treatment of wave functions
International Nuclear Information System (INIS)
Kay, Kenneth G.
2010-01-01
A semiclassical initial value approximation for time-independent wave functions, previously derived for integrable systems, is rederived in a form which allows it to be applied to more general systems. The wave function is expressed as an integral over a Lagrangian manifold that is constructed by propagating trajectories from an initial manifold formed on a Poincare surface. Even in the case of bound, integrable systems, it is unnecessary to identify action-angle variables or construct quantizing tori. The approximation is numerically tested for separable and highly chaotic two-dimensional quartic oscillator systems. For the separable (but highly anharmonic) system, the accuracy of the approximation is found to be excellent: overlaps of the semiclassical wave functions with the corresponding quantum wave functions exceed 0.999. For the chaotic system, semiclassical-quantum overlaps are found to range from 0.989 to 0.994, indicating accuracy that is still very good, despite the short classical trajectories used in the calculations.
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
Further explorations of Skyrme-Hartree-Fock-Bogoliubov mass formulas. VIII. Role of Coulomb exchange
International Nuclear Information System (INIS)
Goriely, S.; Pearson, J. M.
2008-01-01
Following suggestions that the energy associated with Coulomb correlations and a possible charge-symmetry breaking of nuclear forces might largely cancel the Coulomb-exchange term, we refit the HFB-14 mass model without the Coulomb-exchange term to essentially all the mass data. The resulting mass model, HFB-15, gives a better fit to the 2149 mass data, σ rms falling from 0.729 to 0.678 MeV. The improvement in the energy differences between mirror nuclei is particularly striking: the Nolen-Schiffer anomaly, which is strong for HFB-14, is essentially eliminated. As for the extrapolation to highly neutron-rich nuclei, the HFB-15 model differs significantly from HFB-14, with up to 15 MeV less binding being predicted. However, the differences in the predicted values of differential quantities such as the neutron-separation energies, β-decay energies and fission barriers are very much smaller
Multiconfiguration Hartree--Fock method for atomic energy levels and transition probabilities
International Nuclear Information System (INIS)
Fischer, C.F.
1978-01-01
The effect of correlation in the motion of electrons in a many-electron system is considered in the theoretical determination of atomic properties. The correlation effects are computed using the configuration interaction. Restriction is made to the discussion of outer processes of neutral atoms or ions of low degree of ionization in which the relativistic effects are small. The first-order theory, the 3p,3d state of Al II, correlation in the 3d/sup n/ shell, and f-values in the presence of cross-overs are discussed. 29 references
Instability of the cranked Hartree-Fock-Bogoliubov field in backbending region
International Nuclear Information System (INIS)
Horibata, Takatoshi; Onishi, Naoki.
1981-07-01
The stability condition of the cranked HFB field is examined explicitly by solving the eigen value 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 HFB field is unstable in the backbending region of irregular rotational band, even though the frequency of the softest RPA mode stays in positive value. We investigate properties of the softest mode in detail. (author)
Multiconfiguration hartree-fock theory for pseudorelativistic systems: The time-dependent case
Hajaiej, Hichem; Markowich, Peter A.; Trabelsi, Saber
2014-01-01
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
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
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...
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)
Etude hartree-fock de la tautomerisation du 1azirene sous pression ...
African Journals Online (AJOL)
The lazirene molecule is a heterocyclic compound containing two carbon atoms, one nitrogen atom and three hydrogen atoms which one is on the nitrogen atom. The hydrogen pressure being represented by one molecule of dihydrogen, the reaction of the dihydrogen with the azirene in the presence of the palladium ...
Hartree Fock-type equations in relativistic quantum electrodynamics with non-linear gauge fixing
International Nuclear Information System (INIS)
Dietz, K.; Hess, B.A.
1990-08-01
Relativistic mean-field equations are obtained by minimizing the effective energy obtained from the gauge-invariant energy density by eliminating electro-magnetic degrees of freedom in certain characteristic non-linear gauges. It is shown that by an appropriate choice of gauge many-body correlations, e.g. screening, three-body 'forces' etc. can be included already at the mean-field level. The many-body perturbation theory built on the latter is then expected to show improved 'convergence'. (orig.)
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
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
QCD-based relativistic Hartree-Fock calculations for identical quarks
International Nuclear Information System (INIS)
Dey, J.; Dey, M.; Le Tourneux, J.
1985-12-01
As was first pointed out by Witten, large number of colours (Nsub(c)) leads to a simplification in the theory of baryon masses in that the quarks may be assumed to move in a mean field which can be found self-consistently. The interquark potential in such a description can be borrowed from the meson sector phenomenology in the absence of an accurate evaluation of it from large Nsub(c) quantum chromodynamics (QCD). We have carried out this program with such a potential due to Richardson, used often by workers in the meson sector. This potential has the advantage of incorporating the two main features of QCD, namely confinement and asymptotic freedom. In view of the small number of parameters involved, the results agree surprisingly well with experiment for the case of three identical quarks. (author)
Meson dynamics and the nuclear many-body problem. II. Finite density Hartree-Fock
International Nuclear Information System (INIS)
Wilets, L.; Puff, R.D.; Chiang, D.; Nutt, W.T.
1976-01-01
The field-theoretic many-nucleon problem is formulated, and an analysis which sums all ''uncrossed meson line'' diagrams is investigated in detail. The calculation of energy per nucleon, after proper identification of infinite mass renormalization terms, exhibits effects of nuclear recoil, relativistic kinematics, and retardation. Numerical results are presented for π and ω mesons, and the nucleon interaction energies obtained are compared with the traditional static limit of infinite nucleon mass
Self-consistent hybrid functionals for solids: a fully-automated implementation
Erba, A.
2017-08-01
A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.
Energy level alignment and quantum conductance of functionalized metal-molecule junctions
DEFF Research Database (Denmark)
Jin, Chengjun; Strange, Mikkel; Markussen, Troels
2013-01-01
We study the effect of functional groups (CH3*4, OCH3, CH3, Cl, CN, F*4) on the electronic transport properties of 1,4-benzenediamine molecular junctions using the non-equilibrium Green function method. Exchange and correlation effects are included at various levels of theory, namely density...... functional theory (DFT), energy level-corrected DFT (DFT+Σ), Hartree-Fock and the many-body GW approximation. All methods reproduce the expected trends for the energy of the frontier orbitals according to the electron donating or withdrawing character of the substituent group. However, only the GW method...... predicts the correct ordering of the conductance amongst the molecules. The absolute GW (DFT) conductance is within a factor of two (three) of the experimental values. Correcting the DFT orbital energies by a simple physically motivated scissors operator, Σ, can bring the DFT conductances close...
A pair density functional theory utilizing the correlated wave function
International Nuclear Information System (INIS)
Higuchi, M; Higuchi, K
2009-01-01
We propose a practical scheme for calculating the ground-state pair density (PD) by utilizing the correlated wave function. As the correlated wave function, we adopt a linear combination of the single Slater determinants that are constructed from the solutions of the initial scheme [Higuchi M and Higuchi K 2007 Physica B 387, 117]. The single-particle equation is derived by performing the variational principle within the set of PDs that are constructed from such correlated wave functions. Since the search region of the PD is substantially extended as compared with the initial scheme, it is expected that the present scheme can cover more correlation effects. The single-particle equation is practical, and may be easily applied to actual calculations.
Antiferromagnetism and d-wave superconductivity in (doped) Mott insulators: A wave function approach
Weng, Z. Y.; Zhou, Y.; Muthukumar, V. N.
2003-01-01
We propose a class of wave functions that provide a unified description of antiferromagnetism and d-wave superconductivity in (doped) Mott insulators. The wave function has a Jastrow form and prohibits double occupancies. In the absence of holes, the wave function describes antiferromagnetism accurately. Off diagonal long range order develops at finite doping and the superconducting order parameter has d-wave symmetry. We also show how nodal quasiparticles and neutral spin excitations can be ...
Study of Ion Acoustic Wave Damping through Green's Functions
DEFF Research Database (Denmark)
Hsuan, H.C.S.; Jensen, Vagn Orla
1973-01-01
Green's function analyses of ion acoustic waves in streaming plasmas show that, in general, the waves damp algebraically rather than exponentially with distance from exciter.......Green's function analyses of ion acoustic waves in streaming plasmas show that, in general, the waves damp algebraically rather than exponentially with distance from exciter....
Relativistic amplitudes in terms of wave functions
International Nuclear Information System (INIS)
Karmanov, V.A.
1978-01-01
In the framework of the invariant diagram technique which arises at the formulation of the fueld theory on the light front the question about conditions at which the relativistic amplitudes may be expressed through the wave functions is investigated. The amplitudes obtained depend on four-vector ω, determining the light front surface. The way is shown to find such values of the four-vector ω, at which the contribution of diagrams not expressed through wave functions is minimal. The investigation carried out is equivalent to the study of the dependence of amplitudes of the old-fashioned perturbation theory in the in the infinite momentum frame on direction of the infinite momentum
Mini wave function for the Universe
International Nuclear Information System (INIS)
Maslanka, K.
1989-01-01
The Friedman radiation filled world model can formally be treated as an oscillator with frequency determined by the cosmological constant and with an external force connected with the space curvature. The wave function for such a universe is constructed. By using Feynman's sum-over-histories method, the initial fundamental indeterminacy in the state of the universe is propagated forward in time. 5 refs. (author)
Cranked cluster wave function for molecular states
International Nuclear Information System (INIS)
Horiuchi, Hisashi; Yabana, Kazuhiro; Wada, Takahiro.
1986-01-01
Construction of the cranked cluster wave function is discussed by focussing on three problems; the self-consistency between the potential and the density distribution, the properties of the rotational angular frequency which is strongly influenced by the inter-cluster Pauli principle and by the parity projection, and the spin alignment along the rotation axis with the resulting structure-change of the molecular state. (author)
Tur\\'an type inequalities for regular Coulomb wave functions
Baricz, Árpád
2015-01-01
Tur\\'an, Mitrinovi\\'c-Adamovi\\'c and Wilker type inequalities are deduced for regular Coulomb wave functions. The proofs are based on a Mittag-Leffler expansion for the regular Coulomb wave function, which may be of independent interest. Moreover, some complete monotonicity results concerning the Coulomb zeta functions and some interlacing properties of the zeros of Coulomb wave functions are given.
GAUSSIAN 76: an ab initio molecular orbital program
International Nuclear Information System (INIS)
Binkley, J.S.; Whiteside, R.; Hariharan, P.C.; Seeger, R.; Hehre, W.J.; Lathan, W.A.; Newton, M.D.; Ditchfield, R.; Pople, J.A.
Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans
Energy Technology Data Exchange (ETDEWEB)
Ringholm, Magnus; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Bast, Radovan [Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm (Sweden); PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm (Sweden); Oggioni, Luca [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø – The Arctic University of Norway, 9037 Tromsø (Norway); Department of Physics G. Occhialini, University of Milano Bicocca, Piazza della scienza 3, 20126 Milan (Italy); Ekström, Ulf [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo (Norway)
2014-10-07
We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.
Covariant boost and structure functions of baryons in Gross-Neveu models
International Nuclear Information System (INIS)
Brendel, Wieland; Thies, Michael
2010-01-01
Baryons in the large N limit of two-dimensional Gross-Neveu models are reconsidered. The time-dependent Dirac-Hartree-Fock approach is used to boost a baryon to any inertial frame and shown to yield the covariant energy-momentum relation. Momentum distributions are computed exactly in arbitrary frames and used to interpolate between the rest frame and the infinite momentum frame, where they are related to structure functions. Effects from the Dirac sea depend sensitively on the occupation fraction of the valence level and the bare fermion mass and do not vanish at infinite momentum. In the case of the kink baryon, they even lead to divergent quark and antiquark structure functions at x=0.
A Floquet-Green's function approach to mesoscopic transport under ac bias
International Nuclear Information System (INIS)
Wu, B H; Cao, J C
2008-01-01
The current response of a mesoscopic system under a periodic ac bias is investigated by combining the Floquet theorem and the nonequilibrium Green's function method. The band structure of the lead under ac bias is fully taken into account by using appropriate self-energies in an enlarged Floquet space. Both the retarded and lesser Green's functions are obtained in the Floquet basis to account for the interference and interaction effects. In addition to the external ac bias, the time-varying Coulomb interaction, which is treated at the self-consistent Hartree-Fock level, provides another internal ac field. The numerical results show that the time-varying Coulomb field yields decoherence and reduces the ringing behavior of the current response to a harmonic bias
Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali
2009-10-29
The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.
A partitioned correlation function interaction approach for describing electron correlation in atoms
Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.
2013-04-01
The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR
On the physical interpretation of the nuclear molecular orbital energy.
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.
International Nuclear Information System (INIS)
Wadt, W.R.; Hay, P.J.
1985-01-01
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree--Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree--Fock atomic wave functions of Cowan which incorporate the Darwin and mass--velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl 2 , Cl 2 - , Br 2 , Br 2 - , and Xe 2 + . The results show that the average errors introduced by the ECP's are generally only a few percent
Meson wave functions in 2-dim QCD
International Nuclear Information System (INIS)
Hildebrandt, S.; Visnjic, V.
1977-07-01
We consider the eigenvalue problem of 't Hooft for the meson spectrum in 2-dim QCD by defining some alternative formulations whose equivalence we prove. Hence we are able to prove that the spectrum is discrete and of finite multiplicity and to derive bounds (upper and lower) for the eigenvalues (ground state, with state and n → infinitely state). We prove that the functions are analytic and use this to carry out explicit numerical calculations of the wave functions for various values of the quark masses and to recalculate the meson spectrum. (orig.) [de
Measurement of light-cone wave functions by diffractive dissociation
Energy Technology Data Exchange (ETDEWEB)
Asheri, D. [Tel Aviv Univ., School of Physics and Astronomy, Sackler Faculty of Exact Science (Israel)
2005-07-01
The measurement of the pion light-cone wave function is revisited and results for the Gegenbauer coefficients are presented. Measurements of the photon electromagnetic and hadronic wave functions are described and results are presented. (authors)
General Forms of Wave Functions for Dipositronium, Ps2
Schrader, D.M.
2007-01-01
The consequences of particle interchange symmetry for the structure of wave functions of the states of dipositronium was recently discussed by the author [I]. In the present work, the methodology is simply explained, and the wave functions are explicitly given.
Boundary conditions of the exact impulse wave function
International Nuclear Information System (INIS)
Gravielle, M.; Miraglia, J.E.
1997-01-01
The behavior of the exact impulse wave function is investigated at intermediate and high impact energies. Numerical details of the wave function and its perturbative potential are reported. We conclude that the impulse wave function does not tend to the proper Coulomb asymptotic limit. For electron capture, however, it is shown that the impulse wave function produces reliable probabilities even for intermediate velocities and symmetric collision systems. copyright 1997 The American Physical Society
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)
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.)
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.)
Coherent density fluctuation model as a local-scale limit to ATDHF
International Nuclear Information System (INIS)
Antonov, A.N.; Petkov, I.Zh.; Stoitsov, M.V.
1985-04-01
The local scale transformation method is used for the construction of an Adiabatic Time-Dependent Hartree-Fock approach in terms of the local density distribution. The coherent density fluctuation relations of the model result in a particular case when the ''flucton'' local density is connected with the plane wave determinant model function be means of the local-scale coordinate transformation. The collective potential energy expression is obtained and its relation to the nuclear matter energy saturation curve is revealed. (author)
Paramagnetic scattering cross-sections of Nd and Dy at neutron wavelength between 0.5 A0 - 4 A0
International Nuclear Information System (INIS)
Maayouf, R.M.A.; Abdelkawy, A.; Adib, M.; Hamouda, I.
1984-01-01
The paramagnetic scattering cross-sections of Nd and Dy are calculated, for neutron wavelengths between 0.5-4 A, theoretically and deduced from available experimental data. The theoretical calculations are carried out using magnetic form factors deduced from Hartree-Fock radial wave functions for the 4 f electrons. The resulting theoretical curves of the paragnetic scattering cross-sections are compared with those deduced from data obtained using the transmission measurements. Both theoretical and experimental values found to be consistant
A microscopic study of the S band in the generator co-ordinate approach
International Nuclear Information System (INIS)
Wuest, E.; Ansari, A.
1985-04-01
Using particle number and spin projected cranked Hartree-Fock-Bogolubov (CHFB) wave functions in the generator co-ordinate method (GCM) with the cranking frequency as a GC the shortcomings of the usual CHFB theory are removed and the ground as well as the s band are studied simultaneously. In particular, low-spin properties of the s band are discussed for a backbending nucleus 158 Dy. (author)
Electron distributions of the first-row homonuclear diatomic molecules, A2
International Nuclear Information System (INIS)
Ramirez, B.I.; Bielefeld Univ.
1982-08-01
Electron momentum density contour maps of the first-row homonuclear diatomic molecules, A 2 , are obtained from near Hartree-Fock wave functions. Both the total momentum density and momentum density difference (molecule - isolated atoms) maps present trends that may be related to the binding in the molecules. These results are compared with the corresponding charge density maps in position space (Bader, Henneker and Cade 1967). (author)
Generalized Population Analysis of Three-Center Two-Electron Bonding
Czech Academy of Sciences Publication Activity Database
Ponec, Robert; Cooper, D. L.
2004-01-01
Roč. 97, č. 6 (2004), s. 1002-1011 ISSN 0020-7608 R&D Projects: GA AV ČR IAA4072006; GA MŠk OC D9.20 Institutional research plan: CEZ:AV0Z4072921 Keywords : multicenter bonding * generalized population analysis * post-Hartree Fock wave functions Subject RIV: CF - Physical ; The oretical Chemistry Impact factor: 1.392, year: 2004
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
Calculating scattering matrices by wave function matching
International Nuclear Information System (INIS)
Zwierzycki, M.; Khomyakov, P.A.; Starikov, A.A.; Talanana, M.; Xu, P.X.; Karpan, V.M.; Marushchenko, I.; Brocks, G.; Kelly, P.J.; Xia, K.; Turek, I.; Bauer, G.E.W.
2008-01-01
The conductance of nanoscale structures can be conveniently related to their scattering properties expressed in terms of transmission and reflection coefficients. Wave function matching (WFM) is a transparent technique for calculating transmission and reflection matrices for any Hamiltonian that can be represented in tight-binding form. A first-principles Kohn-Sham Hamiltonian represented on a localized orbital basis or on a real space grid has such a form. WFM is based upon direct matching of the scattering-region wave function to the Bloch modes of ideal leads used to probe the scattering region. The purpose of this paper is to give a pedagogical introduction to WFM and present some illustrative examples of its use in practice. We briefly discuss WFM for calculating the conductance of atomic wires, using a real space grid implementation. A tight-binding muffin-tin orbital implementation very suitable for studying spin-dependent transport in layered magnetic materials is illustrated by looking at spin-dependent transmission through ideal and disordered interfaces. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Comparative study on spreading function for directional wave spectra
Digital Repository Service at National Institute of Oceanography (India)
Bhat, S.S.; Anand, N.M.; Nayak, B.U.
-dimensional wave energy S(f) and the directional spreading function D(f, theta). This paper reviews various spreading functions proposed in the past for estimating the directional wave energy and presents their application to the Indian wave condition. It is found...
Improved Wave-vessel Transfer Functions by Uncertainty Modelling
DEFF Research Database (Denmark)
Nielsen, Ulrik Dam; Fønss Bach, Kasper; Iseki, Toshio
2016-01-01
This paper deals with uncertainty modelling of wave-vessel transfer functions used to calculate or predict wave-induced responses of a ship in a seaway. Although transfer functions, in theory, can be calculated to exactly reflect the behaviour of the ship when exposed to waves, uncertainty in inp...
Green function for three-wave coupling problems
International Nuclear Information System (INIS)
Molevich, N E
2001-01-01
The Green function is found for three-wave coupling problems. The function was used for analysis of parametric amplification in dissipative and active media. It is shown that the parametric increment in active media can become exponential. As an example, the nonstationary stimulated scattering of electromagnetic waves by sound and temperatures waves is considered. (nonlinear optical phenomena)
Li, Yan; Harbola, Manoj K.; Krieger, J. B.; Sahni, Viraht
1989-11-01
The exchange-correlation potential of the Kohn-Sham density-functional theory has recently been interpreted as the work required to move an electron against the electric field of its Fermi-Coulomb hole charge distribution. In this paper we present self-consistent results for ground-state total energies and highest occupied eigenvalues of closed subshell atoms as obtained by this formalism in the exchange-only approximation. The total energies, which are an upper bound, lie within 50 ppm of Hartree-Fock theory for atoms heavier than Be. The highest occupied eigenvalues, as a consequence of this interpretation, approximate well the experimental ionization potentials. In addition, the self-consistently calculated exchange potentials are very close to those of Talman and co-workers [J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976); K. Aashamar, T. M. Luke, and J. D. Talman, At. Data Nucl. Data Tables 22, 443 (1978)].
Spin-Wave Wave Function for Quantum Spin Models : Condensed Matter and Statistical Physics
Franjo, FRANJIC; Sandro, SORELLA; Istituto Nazionale di Fisica della Materia International School for Advance Studies; Istituto Nazionale di Fisica della Materia International School for Advance Studies
1997-01-01
We present a new approach to determine an accurate variational wave function for general quantum spin models, completely defined by a consistency requirement with the simple and well-known linear spin-wave expansion. With this wave function, it is also possible to obtain the correct behavior of the long distance correlation functions for the 1D S=1/2 antiferromagnet. In 2D the proposed spin-wave wave function represents an excellent approximation to the exact ground state of the S=1.2 XY mode...
Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas
2015-08-07
A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods
International Nuclear Information System (INIS)
Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas
2015-01-01
A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT
Deep inelastic scattering and light-cone wave functions
International Nuclear Information System (INIS)
Belyaev, V.M.; Johnson, M.B.
1996-01-01
In the framework of light-cone QCD rules, we study the valence quark distribution function q(x B ) of a pion for moderate x B . The sum rule with the leading twist-2 wave function gives q(x B ) = φ π (x B ). Twist-4 wave functions give about 30% for x B ∼0.5. It is shown that QCD sum rule predictions, with the asymptotic pion wave function, are in good agreement with experimental data. We found that a two-hump profile for the twist-2 wave function leads to a valence quark distribution function that contradicts experimental data
Compton profiles and electronic structure of HgBr{sub 2} and HgI{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Ahmed, G.; Dashora, Alpa [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan (India); Sharma, M. [Physics Division, State Forensic Science Laboratory, Jaipur, 302016 Rajasthan (India); Ahuja, B.L. [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan (India)], E-mail: blahuja@yahoo.com
2010-02-15
In this paper, we present the first-ever experimental Compton line shapes of HgBr{sub 2} and HgI{sub 2} using {sup 137}Cs Compton spectrometer. To compare our experimental momentum densities, we have computed the Compton profiles using Hartree-Fock and density functional theory within linear combination of atomic orbitals. We have also computed the energy bands and density of states using the linear combination of atomic orbitals and full potential linearized augmented plane wave method. On the basis of equal-valence-electron-density profiles, it is seen that HgI{sub 2} is more covalent than HgBr{sub 2} which is in agreement with the valence charge densities. The experimental isotropic profiles are found to be relatively in better agreement with the Hartree-Fock data. We have also discussed the photoluminescence and detection properties of both the halides.
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.
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
Intercellular Ca2+ Waves: Mechanisms and Function
Sanderson, Michael J.
2012-01-01
Intercellular calcium (Ca2+) waves (ICWs) represent the propagation of increases in intracellular Ca2+ through a syncytium of cells and appear to be a fundamental mechanism for coordinating multicellular responses. ICWs occur in a wide diversity of cells and have been extensively studied in vitro. More recent studies focus on ICWs in vivo. ICWs are triggered by a variety of stimuli and involve the release of Ca2+ from internal stores. The propagation of ICWs predominately involves cell communication with internal messengers moving via gap junctions or extracellular messengers mediating paracrine signaling. ICWs appear to be important in both normal physiology as well as pathophysiological processes in a variety of organs and tissues including brain, liver, retina, cochlea, and vascular tissue. We review here the mechanisms of initiation and propagation of ICWs, the key intra- and extracellular messengers (inositol 1,4,5-trisphosphate and ATP) mediating ICWs, and the proposed physiological functions of ICWs. PMID:22811430
An exponential multireference wave-function Ansatz
International Nuclear Information System (INIS)
Hanrath, Michael
2005-01-01
An exponential multireference wave-function Ansatz is formulated. In accordance with the state universal coupled-cluster Ansatz of Jeziorski and Monkhorst [Phys. Rev. A 24, 1668 (1981)] the approach uses a reference specific cluster operator. In order to achieve state selectiveness the excitation- and reference-related amplitude indexing of the state universal Ansatz is replaced by an indexing which is based on excited determinants. There is no reference determinant playing a particular role. The approach is size consistent, coincides with traditional single-reference coupled cluster if applied to a single-reference, and converges to full configuration interaction with an increasing cluster operator excitation level. Initial applications on BeH 2 , CH 2 , Li 2 , and nH 2 are reported
String wave function across a Kasner singularity
International Nuclear Information System (INIS)
Copeland, Edmund J.; Niz, Gustavo; Turok, Neil
2010-01-01
A collision of orbifold planes in 11 dimensions has been proposed as an explanation of the hot big bang. When the two planes are close to each other, the winding membranes become the lightest modes of the theory, and can be effectively described in terms of fundamental strings in a ten-dimensional background. Near the brane collision, the 11-dimensional metric is a Euclidean space times a 1+1-dimensional Milne universe. However, one may expect small perturbations to lead into a more general Kasner background. In this paper we extend the previous classical analysis of winding membranes to Kasner backgrounds, and using the Hamiltonian equations, solve for the wave function of loops with circular symmetry. The evolution across the singularity is regular, and explained in terms of the excitement of higher oscillation modes. We also show there is finite particle production and unitarity is preserved.
Computer network defense through radial wave functions
Malloy, Ian J.
The purpose of this research is to synthesize basic and fundamental findings in quantum computing, as applied to the attack and defense of conventional computer networks. The concept focuses on uses of radio waves as a shield for, and attack against traditional computers. A logic bomb is analogous to a landmine in a computer network, and if one was to implement it as non-trivial mitigation, it will aid computer network defense. As has been seen in kinetic warfare, the use of landmines has been devastating to geopolitical regions in that they are severely difficult for a civilian to avoid triggering given the unknown position of a landmine. Thus, the importance of understanding a logic bomb is relevant and has corollaries to quantum mechanics as well. The research synthesizes quantum logic phase shifts in certain respects using the Dynamic Data Exchange protocol in software written for this work, as well as a C-NOT gate applied to a virtual quantum circuit environment by implementing a Quantum Fourier Transform. The research focus applies the principles of coherence and entanglement from quantum physics, the concept of expert systems in artificial intelligence, principles of prime number based cryptography with trapdoor functions, and modeling radio wave propagation against an event from unknown parameters. This comes as a program relying on the artificial intelligence concept of an expert system in conjunction with trigger events for a trapdoor function relying on infinite recursion, as well as system mechanics for elliptic curve cryptography along orbital angular momenta. Here trapdoor both denotes the form of cipher, as well as the implied relationship to logic bombs.
Janesko, Benjamin G.
2018-02-01
Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.
Approximate Stream Function wavemaker theory for highly non-linear waves in wave flumes
DEFF Research Database (Denmark)
Zhang, H.W.; Schäffer, Hemming Andreas
2007-01-01
An approximate Stream Function wavemaker theory for highly non-linear regular waves in flumes is presented. This theory is based on an ad hoe unified wave-generation method that combines linear fully dispersive wavemaker theory and wave generation for non-linear shallow water waves. This is done...... by applying a dispersion correction to the paddle position obtained for non-linear long waves. The method is validated by a number of wave flume experiments while comparing with results of linear wavemaker theory, second-order wavemaker theory and Cnoidal wavemaker theory within its range of application....
Dynamic equations for gauge-invariant wave functions
International Nuclear Information System (INIS)
Kapshaj, V.N.; Skachkov, N.B.; Solovtsov, I.L.
1984-01-01
The Bethe-Salpeter and quasipotential dynamic equations for wave functions of relative quark motion, have been derived. Wave functions are determined by the gauge invariant method. The V.A. Fock gauge condition is used in the construction. Despite the transl tional noninvariance of the gauge condition the standard separation of variables has been obtained and wave function doesn't contain gauge exponents
On the construction of translationally invariant deformed wave functions
International Nuclear Information System (INIS)
Guardiola, R.
1975-01-01
Translationally invariant nuclear wave functions are constructed from deformed harmonic oscillator shell-model wave functions, with an exact projection of angular momentum quantum numbers. It is shown that the computation of matrix elements with the translationally invariant wave functions is as simple as the standard calculation, and formulae are obtained for (i) the potential energy, (ii) the kinetic energy and rms radius, and (iii) the charge form factor. (Auth.)
Wave function of the Universe as a leaking system
International Nuclear Information System (INIS)
Suen, W.; Young, K.
1989-01-01
We propose a path-integral formulation for the wave function of the Universe which requires neither the Euclidean nor the conformal rotation. The boundary condition is taken to be that ''all possible boundaries are included.'' The resulting wave function in a simple model is shown to have the following properties: (i) the wave function tends to zero as the scale factor of the Universe tends to zero; (ii) in the semiclassical regime, it contains only the expanding component; (iii) it favors inflation
Light-front wave function of composite system with spin
International Nuclear Information System (INIS)
Karmanov, V.A.
1979-01-01
The method to construct the relativistic wave function with spin on the light front is developed. The spin structure of the deuteron wave function in relativistic range is found. The calculation methods are illustrated by the calculation of elastic pd-scattering cross section. The consideration carried out is equivalent to the solution of the problem of taking into account the spins and angular momenta in the parton wave functions in the infinite momentum frame
Mathieu functions describing particles evolving in electromagnetic waves
Mihu, Denisa-Andreea; Dariescu, Marina-Aura
2017-12-01
Solutions of Klein-Gordon equation for particles moving in a standing wave configuration bring into attention an intricate and complicated category of special functions, namely the Mathieu functions. The stability of the solutions governed by the intercorrelation between Mathieu equation' parameters is discussed. For specific intervals of the wave number, the instability regime installs, pointing out the tendency of exponential growth for the oscillatory wave functions, as a consequence of parametric resonance phenomenon. The expression of the wave function allows the computation of the four-dimensional conserved current density components.
Taylor-series method for four-nucleon wave functions
International Nuclear Information System (INIS)
Sandulescu, A.; Tarnoveanu, I.; Rizea, M.
1977-09-01
Taylor-series method for transforming the infinite or finite well two-nucleon wave functions from individual coordinates to relative and c.m. coordinates, by expanding the single particle shell model wave functions around c.m. of the system, is generalized to four-nucleon wave functions. Also the connections with the Talmi-Moshinsky method for two and four harmonic oscillator wave functions are deduced. For both methods Fortran IV programs for the expansion coefficients have been written and the equivalence of corresponding expressions numerically proved. (author)
Parametrization of the scattering wave functions of the Paris potential
International Nuclear Information System (INIS)
Loiseau, B.; Mathelitsch, L.
1996-10-01
The neutron-proton scattering wave functions of the Paris nucleon-nucleon potential are parametrized for partial waves of total angular momenta less than 5. The inner parts of the wave functions are approximated by polynomials with a continuous transition to the outer parts, which are given by the asymptotic regime and determined by the respective phase shifts. The scattering wave functions can then be calculated at any given energy below 400 MeV. Special attention is devoted to the zero-energy limit of the low partial waves. An easy-to-use FORTRAN program, which allows the user to calculate these parametrized wave functions, is available via electronic mail. (author)
Six Impossible Things: Fractional Charge From Laughlin's Wave Function
International Nuclear Information System (INIS)
Shrivastava, Keshav N.
2010-01-01
The Laughlin's wave function is found to be the zero-energy ground state of a δ-function Hamiltonian. The finite negative value of the ground state energy which is 91 per cent of Wigner value, can be obtained only when Coulomb correlations are introduced. The Laughlin's wave function is of short range and it overlaps with that of the exact wave functions of small (number of electrons 2 or 5) systems. (i) It is impossible to obtain fractional charge from Laughlin's wave function. (ii) It is impossible to prove that the Laughlin's wave function gives the ground state of the Coulomb Hamiltonian. (iii) It is impossible to have particle-hole symmetry in the Laughlin's wave function. (iv) It is impossible to derive the value of m in the Laughlin's wave function. The value of m in ψ m can not be proved to be 3 or 5. (v) It is impossible to prove that the Laughlin's state is incompressible because the compressible states are also likely. (vi) It is impossible for the Laughlin's wave function to have spin. This effort is directed to explain the experimental data of quantum Hall effect in GaAs/AlGaAs.
Wave-function reconstruction in a graded semiconductor superlattice
DEFF Research Database (Denmark)
Lyssenko, V. G.; Hvam, Jørn Märcher; Meinhold, D.
2004-01-01
We reconstruct a test wave function in a strongly coupled, graded well-width superlattice by resolving the spatial extension of the interband polarisation and deducing the wave function employing non-linear optical spectroscopy. The graded gap superlattice allows us to precisely control the dista...
A convenient analytical form for the triton wave function
International Nuclear Information System (INIS)
Hajduk, C.; Green, A.M.; Sainio, M.E.
1979-01-01
The triton wave function obtained by solving the Faddeev equations with the Reid soft core potential is parametrized in a symmetrized cluster form. As a test the 3 He charge form factor is calculated for the exact and the parametrized wave functions and reasonable agreement between the two is found. (author)
Collapse of the wave function models, ontology, origin, and implications
2018-01-01
This is the first single volume about the collapse theories of quantum mechanics, which is becoming a very active field of research in both physics and philosophy. In standard quantum mechanics, it is postulated that when the wave function of a quantum system is measured, it no longer follows the Schrödinger equation, but instantaneously and randomly collapses to one of the wave functions that correspond to definite measurement results. However, why and how a definite measurement result appears is unknown. A promising solution to this problem are collapse theories in which the collapse of the wave function is spontaneous and dynamical. Chapters written by distinguished physicists and philosophers of physics discuss the origin and implications of wave-function collapse, the controversies around collapse models and their ontologies, and new arguments for the reality of wave function collapse. This is an invaluable resource for students and researchers interested in the philosophy of physics and foundations of ...
Effect of Forcing Function on Nonlinear Acoustic Standing Waves
Finkheiner, Joshua R.; Li, Xiao-Fan; Raman, Ganesh; Daniels, Chris; Steinetz, Bruce
2003-01-01
Nonlinear acoustic standing waves of high amplitude have been demonstrated by utilizing the effects of resonator shape to prevent the pressure waves from entering saturation. Experimentally, nonlinear acoustic standing waves have been generated by shaking an entire resonating cavity. While this promotes more efficient energy transfer than a piston-driven resonator, it also introduces complicated structural dynamics into the system. Experiments have shown that these dynamics result in resonator forcing functions comprised of a sum of several Fourier modes. However, previous numerical studies of the acoustics generated within the resonator assumed simple sinusoidal waves as the driving force. Using a previously developed numerical code, this paper demonstrates the effects of using a forcing function constructed with a series of harmonic sinusoidal waves on resonating cavities. From these results, a method will be demonstrated which allows the direct numerical analysis of experimentally generated nonlinear acoustic waves in resonators driven by harmonic forcing functions.
Calculation of deuteron wave functions with relativistic interactions
International Nuclear Information System (INIS)
Buck, W.W. III.
1976-01-01
Deuteron wave functions with a repulsive core are obtained numerically from a fully relativistic wave equation introduced by Gross. The numerical technique enables analytic solutions for classes of interactions composed of the relativistic exchanges of a single pion and a single phenomenological meson, sigma. The pion is chosen to interact as a mixture of pseudoscalar and pseudovector. The amount of mixture is determined by a free mixing parameter, lambda, ranging between 1 (pure pseudoscalar) and (pure pseudovector). Each value of lambda corresponds, then, to a different interaction. Solutions are found for lambda = 1, .9, .8, .6, and 0. The wave functions for each interaction come in a group of four. Of the four wave functions, two are the usual S and D state wave functions, while the remaining two, arising out of the relativistic prescription, are identified as 3 P 1 and 1 P 1 wave functions (P state wave functions). For the interactions solved for, the D state probabilities ranged between 5.1 percent and 6.3 percent, while the total P state probabilities ranged between 0.7 percent and 2.7 percent. The method of obtaining solutions was to adjust the sigma meson parameters to give the correct binding energy and a good quadrupole moment. All wave functions obtained are applied to relativistic N-d scattering in the backward direction where the effect of the P states is quite measurable
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.
Special software for computing the special functions of wave catastrophes
Directory of Open Access Journals (Sweden)
Andrey S. Kryukovsky
2015-01-01
Full Text Available The method of ordinary differential equations in the context of calculating the special functions of wave catastrophes is considered. Complementary numerical methods and algorithms are described. The paper shows approaches to accelerate such calculations using capabilities of modern computing systems. Methods for calculating the special functions of wave catastrophes are considered in the framework of parallel computing and distributed systems. The paper covers the development process of special software for calculating of special functions, questions of portability, extensibility and interoperability.
On quantum mechanical phase-space wave functions
DEFF Research Database (Denmark)
Wlodarz, Joachim J.
1994-01-01
An approach to quantum mechanics based on the notion of a phase-space wave function is proposed within the Weyl-Wigner-Moyal representation. It is shown that the Schrodinger equation for the phase-space wave function is equivalent to the quantum Liouville equation for the Wigner distribution...... function. The relationship to the recent results by Torres-Vega and Frederick [J. Chem. Phys. 98, 3103 (1993)] is also discussed....
Optimized Perturbation Theory for Wave Functions of Quantum Systems
International Nuclear Information System (INIS)
Hatsuda, T.; Tanaka, T.; Kunihiro, T.
1997-01-01
The notion of the optimized perturbation, which has been successfully applied to energy eigenvalues, is generalized to treat wave functions of quantum systems. The key ingredient is to construct an envelope of a set of perturbative wave functions. This leads to a condition similar to that obtained from the principle of minimal sensitivity. Applications of the method to the quantum anharmonic oscillator and the double well potential show that uniformly valid wave functions with correct asymptotic behavior are obtained in the first-order optimized perturbation even for strong couplings. copyright 1997 The American Physical Society
Improved wave functions for large-N expansions
International Nuclear Information System (INIS)
Imbo, T.; Sukhatme, U.
1985-01-01
Existing large-N expansions of radial wave functions phi/sub n/,l(r) are only accurate near the minimum of the effective potential. Within the framework of the shifted 1/N expansion, we use known analytic results to motivate a simple modification so that the improved wave functions are accurate over a wide range of r and any choice of quantum numbers n and l. It is shown that these wave functions yield simple and accurate analytic expressions for certain quantities of interest in quarkonium physics
Conformal invariance and pion wave functions of nonleading twist
International Nuclear Information System (INIS)
Braun, V.M.; Filyanov, I.E.
1989-01-01
The restrictions are studied for the general structure of pion wave functions of twist 3 and twist 4 imposed by the conformal symmetry and the equations of motion. A systematic expansion of wave functions in the conformal spin is built and the first order corrections to asymptotic formulae are calculated by the QCD sum rule method. In particular, we have found a multiplicatively renormalizable contribution into the two-particle wave function of twist 4 which cannot be expanded in a finite set of Gegenbauer polynomials. 19 refs.; 5 figs
Nonstandard jump functions for radically symmetric shock waves
International Nuclear Information System (INIS)
Baty, Roy S.; Tucker, Don H.; Stanescu, Dan
2008-01-01
Nonstandard analysis is applied to derive generalized jump functions for radially symmetric, one-dimensional, magnetogasdynamic shock waves. It is assumed that the shock wave jumps occur on infinitesimal intervals and the jump functions for the physical parameters occur smoothly across these intervals. Locally integrable predistributions of the Heaviside function are used to model the flow variables across a shock wave. The equations of motion expressed in nonconservative form are then applied to derive unambiguous relationships between the jump functions for the physical parameters for two families of self-similar flows. It is shown that the microstructures for these families of radially symmetric, magnetogasdynamic shock waves coincide in a nonstandard sense for a specified density jump function.
Roothaan approach in the thermodynamic limit
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.
The Green-function transform and wave propagation
Directory of Open Access Journals (Sweden)
Colin eSheppard
2014-11-01
Full Text Available Fourier methods well known in signal processing are applied to three-dimensional wave propagation problems. The Fourier transform of the Green function, when written explicitly in terms of a real-valued spatial frequency, consists of homogeneous and inhomogeneous components. Both parts are necessary to result in a pure out-going wave that satisfies causality. The homogeneous component consists only of propagating waves, but the inhomogeneous component contains both evanescent and propagating terms. Thus we make a distinction between inhomogeneous waves and evanescent waves. The evanescent component is completely contained in the region of the inhomogeneous component outside the k-space sphere. Further, propagating waves in the Weyl expansion contain both homogeneous and inhomogeneous components. The connection between the Whittaker and Weyl expansions is discussed. A list of relevant spherically symmetric Fourier transforms is given.
Analytical evaluation of integrals over Coulomb wave functions
International Nuclear Information System (INIS)
Nesbet, R.K.
1988-01-01
Indefinite integrals of products of Coulomb wave functions over the interval (r, ∞) can be evaluated by conversion to continued fractions. Examples are given of normalization and dipole transition integrals required in photoionization calculations. (orig.)
Construction of Bethe Salpeter wave functions and applications in QCD
International Nuclear Information System (INIS)
Gromes, D.
1993-01-01
We suggest an ansatz for the Bethe Salpeter wave function which is strictly covariant, obeys the spectrum conditions, and has the correct non relativistic limit. As a first simple application we present a wave function for the pion. It contains two parameters, one of them being the quark mass. The decay constant and the form factor derived from this are in excellent agreement with the data. (orig.)
Wave function collapse implies divergence of average displacement
Marchewka, A.; Schuss, Z.
2005-01-01
We show that propagating a truncated discontinuous wave function by Schr\\"odinger's equation, as asserted by the collapse axiom, gives rise to non-existence of the average displacement of the particle on the line. It also implies that there is no Zeno effect. On the other hand, if the truncation is done so that the reduced wave function is continuous, the average coordinate is finite and there is a Zeno effect. Therefore the collapse axiom of measurement needs to be revised.
Horizon wave-function and the quantum cosmic censorship
Casadio, RobertoDipartimento di Fisica e Astronomia, Alma Mater Università di Bologna, via Irnerio 46, Bologna, 40126, Italy; Micu, Octavian(Institute of Space Science, Bucharest, P.O. Box MG-23, Bucharest-Magurele, RO-077125, Romania); Stojkovic, Dejan(HEPCOS, Department of Physics, SUNY at Buffalo, Buffalo, NY, 14260-1500, United States)
2015-01-01
We investigate the Cosmic Censorship Conjecture by means of the horizon wave-function (HWF) formalism. We consider a charged massive particle whose quantum mechanical state is represented by a spherically symmetric Gaussian wave-function, and restrict our attention to the superxtremal case (with charge-to-mass ratio $\\alpha>1$), which is the prototype of a naked singularity in the classical theory. We find that one can still obtain a normalisable HWF for $\\alpha^2 2$, and the uncertainty in t...
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.
Charge symmetry of electron wave functions in a quantized electromagnetic wave field
Energy Technology Data Exchange (ETDEWEB)
Fedorov, M V [AN SSSR, Moscow. Fizicheskij Inst.
1975-01-01
An attempt to clear up the reasons of the electron charge symmetry violation in the quantum wave field was made in this article. For this purpose the connection between the Dirac equation and the electron wave functions in the external field with the exact equation of quantum electrodynamics is established. Attention is paid to the fact that a number of equations for single-electron wave functions can be used in the framework of the same assumptions. It permits the construction of the charge-symmetric solutions in particular.
Approximate scattering wave functions for few-particle continua
International Nuclear Information System (INIS)
Briggs, J.S.
1990-01-01
An operator identity which allows the wave operator for N particles interacting pairwise to be expanded as products of operators in which fewer than N particles interact is given. This identity is used to derive appproximate scattering wave functions for N-particle continua that avoid certain difficulties associated with Faddeev-type expansions. For example, a derivation is given of a scattering wave function used successfully recently to describe the three-particle continuum occurring in the electron impact ionization of the hydrogen atom
Consequences of wave function orthogonality for medium energy nuclear reactions
International Nuclear Information System (INIS)
Noble, J.V.
1978-01-01
In the usual models of high-energy bound-state to continuum transitions no account is taken of the orthogonality of the bound and continuum wave functions. This orthogonality induces considerable cancellations in the overlap integrals expressing the transition amplitudes for reactions such as (e,e'p), (γ,p), and (π,N), which are simply not included in the distorted-wave Born-approximation calculations which to date remain the only computationally feasible heirarchy of approximations. The object of this paper is to present a new formulation of the bound-state to continuum transition problem, based upon flux conservation, in which the orthogonality of wave functions is taken into account ab initio. The new formulation, while exact if exact wave functions are used, offers the possibility of using approximate wave functions for the continuum states without doing violence to the cancellations induced by orthogonality. The method is applied to single-particle states obeying the Schroedinger and Dirac equations, as well as to a coupled-channel model in which absorptive processes can be described in a fully consistent manner. Several types of absorption vertex are considered, and in the (π,N) case the equivalence of pseudoscalar and pseudovector πNN coupling is seen to follow directly from wave function orthogonality
Linear density response function in the projector augmented wave method
DEFF Research Database (Denmark)
Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel
2011-01-01
We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...
The effect of meson wave function on heavy-quark fragmentation function
Energy Technology Data Exchange (ETDEWEB)
Moosavi Nejad, S.M. [Yazd University, Faculty of Physics (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of)
2016-05-15
We calculate the process-independent fragmentation functions (FFs) for a heavy quark to fragment into heavy mesons considering the effects of meson wave function. In all previous works, where the FFs of heavy mesons or heavy baryons were calculated, a delta function form was approximated for the wave function of hadrons. Here, for the first time, we consider a typical mesonic wave function which is different from the delta function and is the nonrelativistic limit of the solution of Bethe-Salpeter equation with the QCD kernel. We present our numerical results for the heavy FFs and show how the proposed wave function improves the previous results. As an example, we focus on the fragmentation function for c-quark to split into S-wave D{sup 0} -meson and compare our results with experimental data from BELLE and CLEO. (orig.)
Charge Density Waves and the Hidden Nesting of Purple Bronze KMo6O17
Su, Lei; Pereira, Vitor
The layered purple bronze KMo6O17, with its robust triple CDW phase up to high temperatures, became the emblematic example of the ''hidden nesting'' concept. Recent experiments suggest that, on the surface layers, its CDW phase can be stabilized at much higher temperatures, and with a tenfold increase in the electronic gap in comparison with the bulk. Despite such interesting fermiology and properties, the K and Na purple bronzes remain largely unexplored systems, most particularly so at the theoretical level. We introduce the first multi-orbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab-initio band structure, and with only the overall scale of the interactions as sole adjustable parameter, we find that a self-consistent Hartree-Fock solution reproduces extremely well the experimental behavior of the charge density wave (CDW) order parameter in the full range 0 < T < Tc , as well as the precise reciprocal space locations of the partial gap opening and Fermi arc development. The interaction strengths extracted from fitting to the experimental CDW gap are consistent with those derived from an independent Stoner-type analysis This work was supported by the Singapore National Research Foundation under Grant NRF-CRP6-2010-05.
Improved WKB radial wave functions in several bases
International Nuclear Information System (INIS)
Durand, B.; Durand, L.; Department of Physics, University of Wisconsin, Madison, Wisconsin 53706)
1986-01-01
We develop approximate WKB-like solutions to the radial Schroedinger equation for problems with an angular momentum barrier using Riccati-Bessel, Coulomb, and harmonic-oscillator functions as basis functions. The solutions treat the angular momentum singularity near the origin more accurately in leading approximation than the standard WKB solutions based on sine waves. The solutions based on Riccati-Bessel and free Coulomb wave functions continue smoothly through the inner turning point and are appropriate for scattering problems. The solutions based on oscillator and bound Coulomb wave functions incorporate both turning points smoothly and are particularly appropriate for bound-state problems; no matching of piecewise solutions using Airy functions is necessary
Rapidity resummation for B-meson wave functions
Directory of Open Access Journals (Sweden)
Shen Yue-Long
2014-01-01
Full Text Available Transverse-momentum dependent (TMD hadronic wave functions develop light-cone divergences under QCD corrections, which are commonly regularized by the rapidity ζ of gauge vector defining the non-light-like Wilson lines. The yielding rapidity logarithms from infrared enhancement need to be resummed for both hadronic wave functions and short-distance functions, to achieve scheme-independent calculations of physical quantities. We briefly review the recent progress on the rapidity resummation for B-meson wave functions which are the key ingredients of TMD factorization formulae for radiative-leptonic, semi-leptonic and non-leptonic B-meson decays. The crucial observation is that rapidity resummation induces a strong suppression of B-meson wave functions at small light-quark momentum, strengthening the applicability of TMD factorization in exclusive B-meson decays. The phenomenological consequence of rapidity-resummation improved B-meson wave functions is further discussed in the context of B → π transition form factors at large hadronic recoil.
Su, Ho-Ming; Tsai, Wei-Chung; Lin, Tsung-Hsien; Hsu, Po-Chao; Lee, Wen-Hsien; Lin, Ming-Yen; Chen, Szu-Chia; Lee, Chee-Siong; Voon, Wen-Chol; Lai, Wen-Ter; Sheu, Sheng-Hsiung
2012-01-01
The P wave parameters measured by 12-lead electrocardiogram (ECG) are commonly used as noninvasive tools to assess for left atrial enlargement. There are limited studies to evaluate whether P wave parameters are independently associated with decline in renal function. Accordingly, the aim of this study is to assess whether P wave parameters are independently associated with progression to renal end point of ≥25% decline in estimated glomerular filtration rate (eGFR). This longitudinal study included 166 patients. The renal end point was defined as ≥25% decline in eGFR. We measured two ECG P wave parameters corrected by heart rate, i.e. corrected P wave dispersion (PWdisperC) and corrected P wave maximum duration (PWdurMaxC). Heart function and structure were measured from echocardiography. Clinical data, P wave parameters, and echocardiographic measurements were compared and analyzed. Forty-three patients (25.9%) reached renal end point. Kaplan-Meier curves for renal end point-free survival showed PWdisperC > median (63.0 ms) (log-rank P = 0.004) and PWdurMaxC > median (117.9 ms) (log-rank Pfunction decline.
Delta function excitation of waves in the earth's ionosphere
Vidmar, R. J.; Crawford, F. W.; Harker, K. J.
1983-01-01
Excitation of the earth's ionosphere by delta function current sheets is considered, and the temporal and spatial evolution of wave packets is analyzed for a two-component collisional F2 layer. Approximations of an inverse Fourier-Laplace transform via saddle point methods provide plots of typical wave packets. These illustrate cold plasma wave theory and may be used as a diagnostic tool since it is possible to relate specific features, e.g., the frequency of a modulation envelope, to plasma parameters such as the electron cyclotron frequency. It is also possible to deduce the propagation path length and orientation of a remote radio beacon.
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
The problem of the universal density functional and the density matrix functional theory
International Nuclear Information System (INIS)
Bobrov, V. B.; Trigger, S. A.
2013-01-01
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.
Discontinuous approximate molecular electronic wave-functions
International Nuclear Information System (INIS)
Stuebing, E.W.; Weare, J.H.; Parr, R.G.
1977-01-01
Following Kohn, Schlosser and Marcus and Weare and Parr an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The functional differs from the functional of the standard Rayleigh--Ritz method in the replacement of the usual kinetic energy operators circumflex T(μ) with operators circumflex T'(μ) = circumflex T(μ) + circumflex I(μ) generates contributions from surfaces of nonsmooth behavior. If one uses the nabla PSI . nabla PSI way of writing the usual kinetic energy contributions, one must add surface integrals of the product of the average of nabla PSI and the change of PSI across surfaces of discontinuity. Various calculations are carried out for the hydrogen molecule-ion and the hydrogen molecule. It is shown that ab initio calculations on molecules can be carried out quite generally with a basis of atomic orbitals exactly obeying the zero-differential overlap (ZDO) condition, and a firm basis is thereby provided for theories of molecular electronic structure invoking the ZDO aoproximation. It is demonstrated that a valence bond theory employing orbitals exactly obeying ZDO can provide an adequate account of chemical bonding, and several suggestions are made regarding molecular orbital methods
On the interpretation of wave function overlaps in quantum dots
DEFF Research Database (Denmark)
Stobbe, Søren; Hvam, Jørn Märcher; Lodahl, Peter
2011-01-01
The spontaneous emission rate of excitons strongly confined in quantum dots (QDs) is proportional to the overlap integral of electron and hole envelope wave functions. A common and intuitive interpretation of this result is that the spontaneous emission rate is proportional to the probability...... that the electron and the hole are located at the same point or region in space, i.e., they must coincide spatially to recombine. Here, we show that this interpretation is not correct even loosely speaking. By general mathematical considerations we compare the envelope wave function overlap, the exchange overlap...... integral, and the probability of electrons and holes coinciding, and find that the frequency dependence of the envelope wave function overlap integral is very different from that expected from the common interpretation. We show that these theoretical considerations lead to predictions for measurements. We...
ESTIMA, Neutron Width Level Spacing, Neutron Strength Function of S- Wave, P-Wave Resonances
International Nuclear Information System (INIS)
Fort, E.
1982-01-01
1 - Description of problem or function: ESTIMA calculates level spacing and neutron strength function of a mixed sequence of s- and p-wave resonances given a set of neutron widths as input parameters. Three algorithms are used, two of which calculate s-wave average parameters and assume that the reduced widths obey a Porter-Thomas distribution truncated by a minimum detection threshold. The third performs a maximum likelihood fit to a truncated chi-squared distribution of any specified number of degrees of freedom, i.e. it can be used for calculating s-wave or p-wave average parameters. Resonances of undeclared angular orbital momentum are divided into groups of probable s-wave and probable p-wave by a simple application of Bayes' Theorem. 2 - Method of solution: Three algorithms are used: i) GAMN method, based on simple moments properties of a Porter-Thomas distribution. ii) Missing Level Estimator, a simplified version of the algorithm used by the program BAYESZ. iii) ESTIMA, a maximum likelihood fit. 3 - Restrictions on the complexity of the problem: A maximum of 400 resonances is allowed in the version available from NEADB, however this restriction can be relaxed by increasing array dimensions
When Density Functional Approximations Meet Iron Oxides.
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.
International Nuclear Information System (INIS)
Hayhurst, T.L.
1980-01-01
Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multiconfiguration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e. wavefunctions with radical correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the KI sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: Energy levels of the Uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd
Adachi, H; Kawai, J
2006-01-01
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectralline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
International Nuclear Information System (INIS)
Griffin, J.J.; Lichtner, P.C.; Dworzecka, M.; Kan, K.K.
1979-01-01
It is suggested that the TDHF method be viewed, not as an approximation to but as a model of the exact Schroedinger system; that is, as a gedanken many-body experiment whose analysis with digital computers provides data worthy in itself of theoretical study. From such a viewpoint attention is focused on the structural analogies of the TDHF system with the exact theory rather than upon its quantitative equivalence, and the TDHF many-body system is studied as a challenge of its own which, although much simpler than the realistic problem, may still offer complexity enough to educate theorists in the present state of knowledge. In this spirit, the TDHF description of continuum reactions can be restructured from an initial-value problem into a form analogous to the S-matrix version of the Schroedinger theory. The resulting TD-S-HF theory involves only self-consistent single determinantal solutions of the TDHF equations and invokes time averaging to obtain a consistent interpretation of the TDHF analogs of quantities which are constant in the exact theory, such as the S-matrix and the asymptotic reaction channel characteristics. Periodic solutions then play the role of stationary eigenstates in the construction of suitable asymptotic reaction channels. If these periodic channel states occur only at discrete energies, then the resulting channels are mutually orthogonal (on the time average) and the theory exhibits a structure fully analogous to the exact theory. In certain special cases where the periodic solutions are known to occur as an energy continuum, the requirement that the periodicity of the channel solutions be gauge invariant provides a natural requantization condition which (suggestively) turns out to be identical with the Bohr-Sommerfeld quantization rule. 11 references
International Nuclear Information System (INIS)
Becker, R.L.; Svenne, J.P.
1975-12-01
Energy levels of states connected by a symmetry of the Hamiltonian normally should be degenerate. In self-consistent field theories, when only one of a pair of single-particle levels connected by a symmetry of the full Hamiltonian is occupied, the degeneracy is split and the unoccupied level often lies below the occupied one. Inversions of neutron-proton (charge) and time-reversal doublets in odd nuclei, charge doublets in even nuclei with a neutron excess, and spin-orbit doublets in spherical configurations with spin-unsaturated shells are examined. The origin of the level inversion is investigated, and the following explanation offered. Unoccupied single-particle levels, from a calculation in an A-particle system, should be interpreted as levels of the (A + 1)-particle system. When the symmetry-related level, occupied in the A-particle system, is also calculated in the (A + 1)-particle system it is degenerate with or lies lower than the other. That is, when both levels are calculated in the (A + 1)-particle system, they are not inverted. It is demonstrated that the usual prescription to occupy the lowest-lying orbitals should be modified to refer to the single-particle energies calculated in the (A + 1)- or the (A - 1)-particle system. This observation is shown to provide a justification for avoiding an oscillation of occupancy between symmetry-related partners in successive iterations leading to a self-consistency. It is pointed out that two degenerate determinants arise from occupying one or the other partner of an initially degenerate pair of levels and then iterating to self-consistency. The existence of the degenerate determinants indicates the need for introducing correlations, either by mixing the two configurations or by allowing additional symmetry-breaking (resulting in a more highly deformed non-degenerate configuration). 2 figures, 3 tables, 43 references
Czech Academy of Sciences Publication Activity Database
Řezáč, Jan; Riley, Kevin Eugene; Hobza, Pavel
2012-01-01
Roč. 33, č. 6 (2012), s. 691-694 ISSN 0192-8651 R&D Projects: GA MŠk LC512 Grant - others:European Social Fund(XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : post-HF methods * molecular geometry * benchmark calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.835, year: 2012
International Nuclear Information System (INIS)
Schmidt, M.W.; Ruedenberg, K.
1979-01-01
Optimal starting points for expanding molecular orbitals in terms of atomic orbitals are the self-consistent-field orbitals of the free atoms and accurate information about the latter is essential for the construction of effective AO bases for molecular calculations. For expansions of atomic SCF orbitals in terms of Gaussian primitives, which are of particular interest for applications in polyatomic quantum chemistry, previous information has been limited in accuracy. In the present investigation a simple procedure is given for finding expansions of atomic self-consistent-field orbitals in terms of Gaussian primitives to arbitrarily high accuracy. The method furthermore opens the first avenue so far for approaching complete basis sets through systematic sequences of atomic orbitals
International Nuclear Information System (INIS)
Hayhurst, T.L.
1980-05-01
Techniques for applying ab-initio calculations to the analysis of atomic spectra are investigated, along with the relationship between the semi-empirical and ab-initio forms of Slater-Condon theory. Slater-Condon theory is reviewed with a focus on the essential features that lead to the effective Hamiltonians associated with the semi-empirical form of the theory. Ab-initio spectroscopic parameters are calculated from wavefunctions obtained via self-consistent field methods, while multi-configuration Hamiltonian matrices are constructed and diagonalized with computer codes written by Robert Cowan of Los Alamos Scientific Laboratory. Group theoretical analysis demonstrates that wavefunctions more general than Slater determinants (i.e., wavefunctions with radial correlations between electrons) lead to essentially the same parameterization of effective Hamiltonians. In the spirit of this analysis, a strategy is developed for adjusting ab-initio values of the spectroscopic parameters, reproducing parameters obtained by fitting the corresponding effective Hamiltonian. Secondary parameters are used to screen the calculated (primary) spectroscopic parameters, their values determined by least squares. Extrapolations of the secondary parameters determined from analyzed spectra are attempted to correct calculations of atoms and ions without experimental levels. The adjustment strategy and extrapolations are tested on the K I sequence from K 0+ through Fe 7+ , fitting to experimental levels for V 4+ , and Cr 5+ ; unobserved levels and spectra are predicted for several members of the sequence. A related problem is also discussed: energy levels of the uranium hexahalide complexes, (UX 6 ) 2- for X = F, Cl, Br, and I, are fit to an effective Hamiltonian (the f 2 configuration in O/sub h/ symmetry) with corrections proposed by Brian Judd
Period functions for Maass wave forms and cohomology
Bruggeman, R; Zagier, D; Bruggeman, R W; Zagier, D
2015-01-01
The authors construct explicit isomorphisms between spaces of Maass wave forms and cohomology groups for discrete cofinite groups \\Gamma\\subset\\mathrm{PSL}_2({\\mathbb{R}}). In the case that \\Gamma is the modular group \\mathrm{PSL}_2({\\mathbb{Z}}) this gives a cohomological framework for the results in Period functions for Maass wave forms. I, of J. Lewis and D. Zagier in Ann. Math. 153 (2001), 191-258, where a bijection was given between cuspidal Maass forms and period functions. The authors introduce the concepts of mixed parabolic cohomology group and semi-analytic vectors in principal serie
Embedding beyond electrostatics-The role of wave function confinement.
Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M; Wüstner, Daniel; Kongsted, Jacob
2016-09-14
We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π(∗) transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.
WKB wave function for many-variable systems
International Nuclear Information System (INIS)
Sakita, B.; Tzani, R.
1986-01-01
The WKB method is a non-perturbative semi-classical method in quantum mechanics. The method for a system of one degree of freedom is well known and described in standard textbooks. The method for a system with many degrees of freedom especially for quantum fields is more involved. There exist two methods: Feynman path integral and Schrodinger wave function. The Feynman path integral WKB method is essentially a stationary phase approximation for Feynman path integrals. The WKB Schrodinger wave function method is on the other hand an extension of the standard WKB to many-variable systems
Evolution of wave function in a dissipative system
Yu, Li-Hua; Sun, Chang-Pu
1994-01-01
For a dissipative system with Ohmic friction, we obtain a simple and exact solution for the wave function of the system plus the bath. It is described by the direct product in two independent Hilbert space. One of them is described by an effective Hamiltonian, the other represents the effect of the bath, i.e., the Brownian motion, thus clarifying the structure of the wave function of the system whose energy is dissipated by its interaction with the bath. No path integral technology is needed in this treatment. The derivation of the Weisskopf-Wigner line width theory follows easily.
Quantum tunneling in the periodically driven SU(2) model
International Nuclear Information System (INIS)
Arvieu, R.
1991-01-01
The tunneling rate is investigated in the quantum and classical limits using an exactly soluble, periodically driven SU(2) model. The tunneling rate is obtained by solving the time-dependent Schroedinger equation and projecting the exact wave-function on the space of coherent states using the Husimi distribution. The oscillatory, coherent tunneling of the wave-function between two Hartree-Fock minima is observed. The driving plays an important role increasing the tunneling rate by orders of magnitude as compared to the semiclassical results. This is due to the dominant role of excited states in the driven quantum tunneling. (author) 15 refs., 4 figs
On the asymptotic evolution of finite energy Airy wave functions.
Chamorro-Posada, P; Sánchez-Curto, J; Aceves, A B; McDonald, G S
2015-06-15
In general, there is an inverse relation between the degree of localization of a wave function of a certain class and its transform representation dictated by the scaling property of the Fourier transform. We report that in the case of finite energy Airy wave packets a simultaneous increase in their localization in the direct and transform domains can be obtained as the apodization parameter is varied. One consequence of this is that the far-field diffraction rate of a finite energy Airy beam decreases as the beam localization at the launch plane increases. We analyze the asymptotic properties of finite energy Airy wave functions using the stationary phase method. We obtain one dominant contribution to the long-term evolution that admits a Gaussian-like approximation, which displays the expected reduction of its broadening rate as the input localization is increased.
Functional integral representation of the nuclear many-body grand partition function
International Nuclear Information System (INIS)
Kerman, A.K.; Troudet, T.
1984-01-01
A local functional integral formulation of the nuclear many-body problem is proposed which is a generalization of the method previously developed. Its most interesting feature is that it allows an expansion of the many-body evolution operator around any arbitrary mean-field which takes into account the pairing correlations between the nucleons. This is explicitly illustrated for the nuclear many-body grand partition function for which special attention is paid to the static temperature-dependent Hartree-Fock-Bogolyubov (H.F.B.) approximation. Indeed, the temperature-dependent H.F.B. configuration appears to be the optimal choice from a variational point of view among all the possible independent quasi-particle motion approximations. An analytic approximation of the energy level density rho (E,A) is given using explicitly the arbitrariness in the choice of the mean-field and a possible numerical application is proposed. Finally, a new compact formulation of our functional integral that might be useful for future Monte Carlo calculations is proposed
Schmidt decomposition for non-collinear biphoton angular wave functions
International Nuclear Information System (INIS)
Fedorov, M V
2015-01-01
Schmidt modes of non-collinear biphoton angular wave functions are found analytically. The experimentally realizable procedure for their separation is described. Parameters of the Schmidt decomposition are used to evaluate the degree of the biphoton's angular entanglement. (paper)
Gravity induced corrections to quantum mechanical wave functions
International Nuclear Information System (INIS)
Singh, T.P.
1990-03-01
We perform a semiclassical expansion in the Wheeler-DeWitt equation, in powers of the gravitational constant. We then show that quantum gravitational fluctuations can provide a correction to the wave-functions which are solutions of the Schroedinger equation for matter. This also implies a correction to the expectation values of quantum mechanical observables. (author). 6 refs
The linear potential propagator via wave function expansion
International Nuclear Information System (INIS)
Nassar, Antonio B.; Cattani, Mauro S.D.
2002-01-01
We evaluate the quantum propagator for the motion of a particle in a linear potential via a recently developed formalism [A.B. Nassar et al., Phys. Rev. E56, 1230, (1997)]. In this formalism, the propagator comes about as a type of expansion of the wave function over the space of the initial velocities. (author)
Simulation of wind wave growth with reference source functions
Badulin, Sergei I.; Zakharov, Vladimir E.; Pushkarev, Andrei N.
2013-04-01
We present results of extensive simulations of wind wave growth with the so-called reference source function in the right-hand side of the Hasselmann equation written as follows First, we use Webb's algorithm [8] for calculating the exact nonlinear transfer function Snl. Second, we consider a family of wind input functions in accordance with recent consideration [9] ( )s S = ?(k)N , ?(k) = ? ? ?- f (?). in k 0 ?0 in (2) Function fin(?) describes dependence on angle ?. Parameters in (2) are tunable and determine magnitude (parameters ?0, ?0) and wave growth rate s [9]. Exponent s plays a key role in this study being responsible for reference scenarios of wave growth: s = 4-3 gives linear growth of wave momentum, s = 2 - linear growth of wave energy and s = 8-3 - constant rate of wave action growth. Note, the values are close to ones of conventional parameterizations of wave growth rates (e.g. s = 1 for [7] and s = 2 for [5]). Dissipation function Sdiss is chosen as one providing the Phillips spectrum E(?) ~ ?5 at high frequency range [3] (parameter ?diss fixes a dissipation scale of wind waves) Sdiss = Cdissμ4w?N (k)θ(? - ?diss) (3) Here frequency-dependent wave steepness μ2w = E(?,?)?5-g2 makes this function to be heavily nonlinear and provides a remarkable property of stationary solutions at high frequencies: the dissipation coefficient Cdiss should keep certain value to provide the observed power-law tails close to the Phillips spectrum E(?) ~ ?-5. Our recent estimates [3] give Cdiss ? 2.0. The Hasselmann equation (1) with the new functions Sin, Sdiss (2,3) has a family of self-similar solutions of the same form as previously studied models [1,3,9] and proposes a solid basis for further theoretical and numerical study of wave evolution under action of all the physical mechanisms: wind input, wave dissipation and nonlinear transfer. Simulations of duration- and fetch-limited wind wave growth have been carried out within the above model setup to check its
Multiquark masses and wave functions through modified Green's function Monte Carlo method
International Nuclear Information System (INIS)
Kerbikov, B.O.; Polikarpov, M.I.; Shevchenko, L.V.
1987-01-01
The Modified Green's function Monte Carlo method (MGFMC) is used to calculate the masses and ground-state wave functions of multiquark systems in the potential model. The previously developed MGFMC is generalized in order to treat systems containing quarks with inequal masses. The obtained results are presented with the Cornell potential for the masses and the wave functions of light and heavy flavoured baryons and multiquark states (N=6, 9, 12) made of light quarks
Classical representation of wave functions for integrable systems
International Nuclear Information System (INIS)
Kay, Kenneth G.
2004-01-01
Classical exact (CE) wave functions are certain integral representations of energy eigenfunctions that are parameterized in terms of the motion of the corresponding classical system in a semiclassically relevant way. When applied to systems for which they are not exact, such expressions serve as semiclassical approximations. Previous work identified CE wave functions for a number of specific systems and established their semiclassical usefulness. This paper explores the degree to which such representations can be found for more general systems. It is shown that CE wave functions exist, in principle, for bound states of an arbitrary integrable system that are confined to a single classically allowed region. Evidence is presented that CE representations also exist for more general states of such a system that are unbound, or that extend over more than one allowed region. The CE expressions are not unique: an innumerable variety exists for each such system. The existence proof provides a formal method for constructing CE expressions by Fourier transforming certain superpositions of energy eigenstates. The parameterization in terms of the classical motion is achieved by identifying certain quantities in these superpositions as classical action and angle variables. The semiclassical relevance of this identification is ensured by imposing some mild conditions on the coefficients in the superposition. This procedure for parameterizing exact wave functions in terms of classical variables indicates a basic relationship between the quantum and classical descriptions of states. The method of constructing CE wave functions introduced in the proof is shown to be consistent with a number of previously obtained CE formulas and is used to derive two new, closed-form, CE expressions. A simple numerical example is presented to illustrate the semiclassical application of one of these expressions and to further verify the physical significance of the classical parameterization
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.
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 ...
Calculation of the nucleon structure function from the nucleon wave function
Hussar, Paul E.
1993-01-01
Harmonic oscillator wave functions have played an historically important role in our understanding of the structure of the nucleon, most notably by providing insight into the mass spectra of the low-lying states. High energy scattering experiments are known to give us a picture of the nucleon wave function at high-momentum transfer and in a frame in which the nucleon is traveling fast. A simple model that crosses the twin bridges of momentum scale and Lorentz frame that separate the pictures of the nucleon wave function provided by the deep inelastic scattering data and by the oscillator model is presented.
Spontaneous symmetry breaking and response functions
International Nuclear Information System (INIS)
Beraudo, A.; De Pace, A.; Martini, M.; Molinari, A.
2005-01-01
We study the quantum phase transition occurring in an infinite homogeneous system of spin 1/2 fermions in a non-relativistic context. As an example we consider neutrons interacting through a simple spin-spin Heisenberg force. The two critical values of the coupling strength-signaling the onset into the system of a finite magnetization and of the total magnetization, respectively-are found and their dependence upon the range of the interaction is explored. The spin response function of the system in the region where the spin-rotational symmetry is spontaneously broken is also studied. For a ferromagnetic interaction the spin response along the direction of the spontaneous magnetization occurs in the particle-hole continuum and displays, for not too large momentum transfers, two distinct peaks. The response along the direction orthogonal to the spontaneous magnetization displays instead, beyond a softened and depleted particle-hole continuum, a collective mode to be identified with a Goldstone boson of type II. Notably, the random phase approximation on a Hartree-Fock basis accounts for it, in particular for its quadratic-close to the origin-dispersion relation. It is shown that the Goldstone boson contributes to the saturation of the energy-weighted sum rule for ∼25% when the system becomes fully magnetized (that is in correspondence of the upper critical value of the interaction strength) and continues to grow as the interaction strength increases
Response functions of free mass gravitational wave antennas
Estabrook, F. B.
1985-01-01
The work of Gursel, Linsay, Spero, Saulson, Whitcomb and Weiss (1984) on the response of a free-mass interferometric antenna is extended. Starting from first principles, the earlier work derived the response of a 2-arm gravitational wave antenna to plane polarized gravitational waves. Equivalent formulas (generalized slightly to allow for arbitrary elliptical polarization) are obtained by a simple differencing of the '3-pulse' Doppler response functions of two 1-arm antennas. A '4-pulse' response function is found, with quite complicated angular dependences for arbitrary incident polarization. The differencing method can as readily be used to write exact response functions ('3n+1 pulse') for antennas having multiple passes or more arms.
International Nuclear Information System (INIS)
Clark, R.E.H.; Cowan, R.D.; Bobrowicz, F.W.
1986-01-01
Hartree--Fock wave functions have been used to calculate configuration -averaged photoionization cross sections and ionization energies for orbitals 1s< or =nl< or =5g in He-like through Al-like isoelectroni csequences. The photoionization cross sections have been fitted as a function of the nuclear charge, Z, and photon energy, X, in threshold units, with average error of less than 10%. The ionization energies have been fitted as a function of Z with errors of less than 0.5%
Calculation of exchange constants in manganese ferrite (MnFe2O4)
International Nuclear Information System (INIS)
Zuo Xu; Barbiellini, Bernardo; Vittoria, Carmine
2004-01-01
The exchange constants and electronic structure of manganese ferrite (MnFe 2 O 4 ) were calculated using Becke's density functional. The total exchange energy consists of Hartree-Fock (HF) and Becke's density functional terms. We introduced one parameter w as the weight of HF's contribution. We also introduced a parameter α to scale the radial part of the 3d wave functions of Fe 3+ ions. By varying w and α the calculated exchange constants were quantitatively fitted to the experimental values of a spinel ferrite for the first time. Direct (d-d) and indirect (d-p-d) hopping are controlled by the parameters w and α
Sum rules for baryonic vertex functions and the proton wave function in QCD
International Nuclear Information System (INIS)
Lavelle, M.J.
1985-01-01
We consider light-cone sum rules for vertex functions involving baryon-meson couplings. These sum rules relate the non-perturbative, and experimentally known, coupling constants to the moments of the wave function of the proton state. Our results for these moments are consistent with those obtained from QCD sum rules for two-point functions. (orig.)
Configuration interaction wave functions: A seniority number approach
International Nuclear Information System (INIS)
Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.
2014-01-01
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure
Expression of relativistic amplitudes in terms of wave functions
International Nuclear Information System (INIS)
Karmanov, V.A.
1978-01-01
The conditions under which relativistic amplitudes may be expressed in terms of the wave functions are analyzed within the framework of the invariant diagram technique which appears on formulation of field theory on the light front. The amplitudes depend on the 4-vector ω which defines the surface of the light front. A rule is formulated for the determination of those values of the 4-vector ω for which the diagram contribution, which cannot be expressed in terms of the wave functions, is minimum. The present investigation is equivalent to a study of the dependence of the amplitudes of the old fashioned perburbation theory in the infinite momentum depending on the direction of the infinite momentum
Angular momentum projection of cranked PNC wave function
International Nuclear Information System (INIS)
Han Yong
2000-01-01
In studying the properties of nuclear higher-spin states, not only the K-mixture needed to be taken into account, but also the Coriolis interaction (the cranking term) should be introduced. The cranking term breaks the time reversal symmetry, and the projection of the single-particle angular momentum on the intrinsic symmetric axis is no longer a good quantum number. This makes the theoretical calculation somewhat complicated. However, considering some intrinsic symmetry in a nucleus, it is not very difficult to apply the angular momentum projection technique to the PNC wave functions including the cranking components (the cranked PNC wave functions). The fundamental expressions for calculating the nuclear energy spectra and the electromagnetic properties are deduced and evaluated in theory, consequently the feasibility of actualizing the present scheme is made clear
Horizon wave-function and the quantum cosmic censorship
Directory of Open Access Journals (Sweden)
Roberto Casadio
2015-07-01
Full Text Available We investigate the Cosmic Censorship Conjecture by means of the horizon wave-function (HWF formalism. We consider a charged massive particle whose quantum mechanical state is represented by a spherically symmetric Gaussian wave-function, and restrict our attention to the superextremal case (with charge-to-mass ratio α>1, which is the prototype of a naked singularity in the classical theory. We find that one can still obtain a normalisable HWF for α22, and the uncertainty in the location of the horizon blows up at α2=2, signalling that such an object is no more well-defined. This perhaps implies that a quantum Cosmic Censorship might be conjectured by stating that no black holes with charge-to-mass ratio greater than a critical value (of the order of 2 can exist.
Configuration interaction wave functions: A seniority number approach
Energy Technology Data Exchange (ETDEWEB)
Alcoba, Diego R. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao (Spain); Massaccesi, Gustavo E. [Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina)
2014-06-21
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.
Fine structure and analytical quantum-defect wave functions
International Nuclear Information System (INIS)
Kostelecky, V.A.; Nieto, M.M.; Truax, D.R.
1988-01-01
We investigate the domain of validity of previously proposed analytical wave functions for atomic quantum-defect theory. This is done by considering the fine-structure splitting of alkali-metal and singly ionized alkaline-earth atoms. The Lande formula is found to be naturally incorporated. A supersymmetric-type integer is necessary for finite results. Calculated splittings correctly reproduce the principal features of experimental values for alkali-like atoms
Wave Functions for Time-Dependent Dirac Equation under GUP
Zhang, Meng-Yao; Long, Chao-Yun; Long, Zheng-Wen
2018-04-01
In this work, the time-dependent Dirac equation is investigated under generalized uncertainty principle (GUP) framework. It is possible to construct the exact solutions of Dirac equation when the time-dependent potentials satisfied the proper conditions. In (1+1) dimensions, the analytical wave functions of the Dirac equation under GUP have been obtained for the two kinds time-dependent potentials. Supported by the National Natural Science Foundation of China under Grant No. 11565009
Imaging electron wave functions inside open quantum rings.
Martins, F; Hackens, B; Pala, M G; Ouisse, T; Sellier, H; Wallart, X; Bollaert, S; Cappy, A; Chevrier, J; Bayot, V; Huant, S
2007-09-28
Combining scanning gate microscopy (SGM) experiments and simulations, we demonstrate low temperature imaging of the electron probability density |Psi|(2)(x,y) in embedded mesoscopic quantum rings. The tip-induced conductance modulations share the same temperature dependence as the Aharonov-Bohm effect, indicating that they originate from electron wave function interferences. Simulations of both |Psi|(2)(x,y) and SGM conductance maps reproduce the main experimental observations and link fringes in SGM images to |Psi|(2)(x,y).
Green function formalism for nonlinear acoustic waves in layered media
International Nuclear Information System (INIS)
Lobo, A.; Tsoy, E.; De Sterke, C.M.
2000-01-01
Full text: The applications of acoustic waves in identifying defects in adhesive bonds between metallic plates have received little attention at high intensities where the media respond nonlinearly. However, the effects of reduced bond strength are more distinct in the nonlinear response of the structure. Here we assume a weak nonlinearity acting as a small perturbation, thereby reducing the problem to a linear one. This enables us to develop a specialized Green function formalism for calculating acoustic fields in layered media
Search for a bosonic component in the neutrino wave function
International Nuclear Information System (INIS)
Tornow, W.
2010-01-01
Recently, Dolgov and Smirnov speculated that neutrinos may not obey the principle named after their inventor, the Pauli Principle. The neutrino wave function may contain a bosonic component. In principle, two-neutrino double-beta (2ν2β) decay data could be used to check on the conjecture that neutrinos violate the Pauli Principle. Recent 2ν2β data on 100 Mo to both the ground state and excited states in 100 Ru will be used to illustrate the procedure.
Cross-sections for neutrino-nucleus interactions on $^{12}C$ and $^{16}O$
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.
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.
Quadrupole collective correlations and termination of the superdeformed bands in mercury
International Nuclear Information System (INIS)
Bonche, P.; Heenen, P.H.; Krieger, S.J.; Weiss, M.S.; Meyer, J.
1990-03-01
Fully self-consistent Generator Coordinate Method calculations have been performed on a basis of quadrupole constrained Hartree-Fock plus BCS wave functions for the five even mercury isotopes 190-198 Hg. The GCM results support conclusions drawn from previous HF+BCS calculations. The predicted evolution of superdeformed band head (shape isomer) properties as a function of the neutron number is consistent with the data. Using calculated transition matrix elements, we evaluate in-band versus out-of-band quadrupole decay and explain the sudden termination of the superdeformed band
Huang, K.-N.
1977-01-01
A computational procedure for calculating correlated wave functions is proposed for three-particle systems interacting through Coulomb forces. Calculations are carried out for the muonic helium atom. Variational wave functions which explicitly contain interparticle coordinates are presented for the ground and excited states. General Hylleraas-type trial functions are used as the basis for the correlated wave functions. Excited-state energies of the muonic helium atom computed from 1- and 35-term wave functions are listed for four states.
Inverse Schroedinger equation and the exact wave function
International Nuclear Information System (INIS)
Nakatsuji, Hiroshi
2002-01-01
Using the inverse of the Hamiltonian, we introduce the inverse Schroedinger equation (ISE) that is equivalent to the ordinary Schroedinger equation (SE). The ISE has the variational principle and the H-square group of equations as the SE has. When we use a positive Hamiltonian, shifting the energy origin, the inverse energy becomes monotonic and we further have the inverse Ritz variational principle and cross-H-square equations. The concepts of the SE and the ISE are combined to generalize the theory for calculating the exact wave function that is a common eigenfunction of the SE and ISE. The Krylov sequence is extended to include the inverse Hamiltonian, and the complete Krylov sequence is introduced. The iterative configuration interaction (ICI) theory is generalized to cover both the SE and ISE concepts and four different computational methods of calculating the exact wave function are presented in both analytical and matrix representations. The exact wave-function theory based on the inverse Hamiltonian can be applied to systems that have singularities in the Hamiltonian. The generalized ICI theory is applied to the hydrogen atom, giving the exact solution without any singularity problem
Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua
2017-12-01
The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.
QCD Phenomenology and Light-Front Wave Functions
International Nuclear Information System (INIS)
Brodsky, St.J.
2001-01-01
A natural calculus for describing the bound-state structure of relativistic composite systems in quantum field theory is the light-front Fock expansion which encodes the properties of a hadrons in terms of a set of frame-independent n-particle wave functions. Light-front quantization in the doubly-transverse light-cone gauge has a number of remarkable advantages, including explicit unitarity, a physical Fock expansion, the absence of ghost degrees of freedom, and the decoupling properties needed to prove factorization theorems in high momentum transfer inclusive and exclusive reactions. A number of applications are discussed in these lectures, including semileptonic B decays, two-photon exclusive reactions, diffractive dissociation into jets, and deeply virtual Compton scattering. The relation of the intrinsic sea to the light-front wave functions is discussed. Light-front quantization can also be used in the Hamiltonian form to construct an event generator for high energy physics reactions at the amplitude level. The light-cone partition function, summed over exponentially-weighted light-cone energies, has simple boost properties which may be useful for studies in heavy ion collisions. I also review recent work which shows that the structure functions measured in deep inelastic lepton scattering are affected by final-state rescattering, thus modifying their connection to light-front probability distributions. In particular, the shadowing of nuclear structure functions is due to destructive interference effects from leading-twist diffraction of the virtual photon, physics not included in the nuclear light-cone wave functions. (author)
Riemann zeta function from wave-packet dynamics
DEFF Research Database (Denmark)
Mack, R.; Dahl, Jens Peder; Moya-Cessa, H.
2010-01-01
We show that the time evolution of a thermal phase state of an anharmonic oscillator with logarithmic energy spectrum is intimately connected to the generalized Riemann zeta function zeta(s, a). Indeed, the autocorrelation function at a time t is determined by zeta (sigma + i tau, a), where sigma...... index of JWKB. We compare and contrast exact and approximate eigenvalues of purely logarithmic potentials. Moreover, we use a numerical method to find a potential which leads to exact logarithmic eigenvalues. We discuss possible realizations of Riemann zeta wave-packet dynamics using cold atoms...
Amin, Elizabeth A; Truhlar, Donald G
2008-01-01
We present nonrelativistic and relativistic benchmark databases (obtained by coupled cluster calculations) of 10 Zn-ligand bond distances, 8 dipole moments, and 12 bond dissociation energies in Zn coordination compounds with O, S, NH3, H2O, OH, SCH3, and H ligands. These are used to test the predictions of 39 density functionals, Hartree-Fock theory, and seven more approximate molecular orbital theories. In the nonrelativisitic case, the M05-2X, B97-2, and mPW1PW functionals emerge as the most accurate ones for this test data, with unitless balanced mean unsigned errors (BMUEs) of 0.33, 0.38, and 0.43, respectively. The best local functionals (i.e., functionals with no Hartree-Fock exchange) are M06-L and τ-HCTH with BMUEs of 0.54 and 0.60, respectively. The popular B3LYP functional has a BMUE of 0.51, only slightly better than the value of 0.54 for the best local functional, which is less expensive. Hartree-Fock theory itself has a BMUE of 1.22. The M05-2X functional has a mean unsigned error of 0.008 Å for bond lengths, 0.19 D for dipole moments, and 4.30 kcal/mol for bond energies. The X3LYP functional has a smaller mean unsigned error (0.007 Å) for bond lengths but has mean unsigned errors of 0.43 D for dipole moments and 5.6 kcal/mol for bond energies. The M06-2X functional has a smaller mean unsigned error (3.3 kcal/mol) for bond energies but has mean unsigned errors of 0.017 Å for bond lengths and 0.37 D for dipole moments. The best of the semiempirical molecular orbital theories are PM3 and PM6, with BMUEs of 1.96 and 2.02, respectively. The ten most accurate functionals from the nonrelativistic benchmark analysis are then tested in relativistic calculations against new benchmarks obtained with coupled-cluster calculations and a relativistic effective core potential, resulting in M05-2X (BMUE = 0.895), PW6B95 (BMUE = 0.90), and B97-2 (BMUE = 0.93) as the top three functionals. We find significant relativistic effects (∼0.01 Å in bond lengths, ∼0
International Nuclear Information System (INIS)
Shang Yadong
2008-01-01
The extended hyperbolic functions method for nonlinear wave equations is presented. Based on this method, we obtain a multiple exact explicit solutions for the nonlinear evolution equations which describe the resonance interaction between the long wave and the short wave. The solutions obtained in this paper include (a) the solitary wave solutions of bell-type for S and L, (b) the solitary wave solutions of kink-type for S and bell-type for L, (c) the solitary wave solutions of a compound of the bell-type and the kink-type for S and L, (d) the singular travelling wave solutions, (e) periodic travelling wave solutions of triangle function types, and solitary wave solutions of rational function types. The variety of structure to the exact solutions of the long-short wave equation is illustrated. The methods presented here can also be used to obtain exact solutions of nonlinear wave equations in n dimensions
Density functional study of the bonding in small silicon clusters
International Nuclear Information System (INIS)
Fournier, R.; Sinnott, S.B.; DePristo, A.E.
1992-01-01
We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds
Zhu, Hong-Ming; Chen, Jin-Wang; Pan, Xiao-Yin; Sahni, Viraht
2014-01-14
We derive via the interaction "representation" the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field-the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement - the uniform electron gas - the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.
BAYESZ, S-Wave, P-Wave Resonance Level Spacing and Strength Functions
International Nuclear Information System (INIS)
Moore, M.S.
1982-01-01
A - Description of problem or function: BAYESZ calculates average s- and p-wave level spacings, strength functions, and average radiation widths of a mixed sequence of s- and p-wave resonances whose parameters are supplied as input. The code is based on two physical assumptions: 1) The neutron reduced width distribution for each open channel is a chi-squared distribution with one degree of freedom, i.e. Porter-Thomas. 2) The spacing distribution follows the Gaussian Orthogonal Ensemble. This property is used, however, only to fix the s- to p-wave level density ratio as proportional to (2J+1) with a spin cut-off correction. B - Method of solution: The method used is an extension of that described by Moore et al. in reference (1), and is based on the method of moments of a truncated Porter-Thomas distribution. C - Restrictions on the complexity of the problem: Parameters for a maximum of 500 individual resonances can be specified. This restriction can be relaxed by increasing array dimensions
The potential-free approach to the construction of the NN-wave functions
International Nuclear Information System (INIS)
Troitsky, V.E.
1984-01-01
The traditional approaches to the nonrelativistic NN-interaction use local and nonlocal potentials of the kind defined by different dynamical speculations. The wave functions are obtained then from the Schroedinger equation with the chosen potential. Here the author obtains the wave functions (scattering wave function and bound state wave function) directly from the scattering phases in the frame of a dispersion approach without use of potential. (Auth.)
Antisymmetrized four-body wave function and coexistence of single particle and cluster structures
International Nuclear Information System (INIS)
Sasakawa, T.
1979-01-01
It is shown that each Yakubovski component of the totally antisymmetric four-body wave function satisfies the same equation as the unantisymmetric wave function. In the antisymmetric total wave function, the wave functions belonging to the same kind of partition are totally antisymmetric among themselves. This leads to the coexistence of cluster models, including the single particle model as a special case of the cluster model, as a sum
International Nuclear Information System (INIS)
Linkevich, A.D.; Savrin, V.I.; Sanadze, V.V.; Skachkov, N.B.
1984-01-01
Calculation of hadron structure function (SF) comprising point objects is carried out. The obtained hadron SF is expressed by means of simultaneous relativistic wave functions of a composite particle. Exact calculation of hadron SF momenta in simultaneous formulation of quantum field theory off-energy surface is conducted. The given calculation of hadron SF is shown to result in their dependence on momentum transferred square (or square of total vector of energy-momentum of Compton scattering on a quark) whih is determined by the set of simultaneous hadron wave functions as bound state of quark (partons) in the considered case of non-structural quarks
Radial behavior of the average local ionization energies of atoms
International Nuclear Information System (INIS)
Politzer, P.; Murray, J.S.; Grice, M.E.; Brinck, T.; Ranganathan, S.
1991-01-01
The radial behavior of the average local ionization energy bar I(r) has been investigated for the atoms He--Kr, using ab initio Hartree--Fock atomic wave functions. bar I(r) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between electronic shells. There is a good inverse correlation between polarizability and the ionization energy in the outermost region of the atom, suggesting that bar I(r) may be a meaningful measure of local polarizabilities in atoms and molecules
DEFF Research Database (Denmark)
Miyagi, Haruhide; Madsen, Lars Bojer
2013-01-01
We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...
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.
Two-photon excitation of argon
International Nuclear Information System (INIS)
Pindzola, P.S.; Payne, M.C.
1982-01-01
The authors calculate two photon excitation parameters for various excited states of argon assuming the absorption of near resonance broad-bandwidth laser radiation. Results are given for the case of two photons absorbed for the same laser beam as well as the case of absorbing photons of different frequency from each of two laser beams. The authors use multiconfiguration Hartree-Fock wave functions to evaluate the second-order sums over matrix elements. Various experimental laser schemes are suggested for the efficient excitation and subsequent ionization of argon
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.)
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
On-line system for investigation of atomic structure
International Nuclear Information System (INIS)
Amus'ya, M.Ya.; Chernysheva, L.V.
1983-01-01
A description of the on-line ATOM system is presented that enables to investigate the structure of atomic electron shells and their interactions with different scattering particles-electrons, positronse photons, mesons - with the use of computerized numerical solutions. The problem is stated along with mathematical description of atomic properties including theoretical and numerical models for each investigated physical process. The ATOM system structure is considered. The Hartree-Fock method is used to determine the wave functions of the ground and excited atomic states. The programs are written in the ALGOL langauge. Different atomic characteristics were possible to be calculated for the first time with an accuracy exceeding an experimental one
Description of the nucleon wave function as a sum of well-chosen Gaussian functions
International Nuclear Information System (INIS)
Roux, C.; Silvestre-Brac, B.
1995-01-01
We study in detail the possibility of describing the nucleon (three quark-system) wave function as a superposition of Gaussian functions. A Faddeev treatment including 8 amplitudes is performed and taken as reference for the exact values. Several approximations are proposed and compared carefully to the exact solutions. Three different potentials have been tested and several observables are considered. (author)
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
Irregular wave functions of a hydrogen atom in a uniform magnetic field
Wintgen, D.; Hoenig, A.
1989-01-01
The highly excited irregular wave functions of a hydrogen atom in a uniform magnetic field are investigated analytically, with wave function scarring by periodic orbits considered quantitatively. The results obtained confirm that the contributions of closed classical orbits to the spatial wave functions vanish in the semiclassical limit. Their disappearance, however, is slow. This discussion is illustrated by numerical examples.
Chameleon fields, wave function collapse and quantum gravity
International Nuclear Information System (INIS)
Zanzi, A
2015-01-01
Chameleon fields are quantum (usually scalar) fields, with a density-dependent mass. In a high-density environment, the mass of the chameleon is large. On the contrary, in a small-density environment (e.g. on cosmological distances), the chameleon is very light. A model where the collapse of the wave function is induced by chameleon fields is presented. During this analysis, a Chameleonic Equivalence Principle (CEP) will be formulated: in this model, quantum gravitation is equivalent to a conformal anomaly. Further research efforts are necessary to verify whether this proposal is compatible with phenomeno logical constraints. (paper)