Pannert, W.; Ring, P.; Gambhir, Y. K.
1985-09-01
Angular-momentum- and number-projected Hartree-Fock-Bogoliubov (HFB) wave functions of translational and deformed rare earth nuclei are analyzed in terms of fermion pairs coupled to angular momenta L = 0 (S), 2 (D), 4 (G),/3. The fermion space is truncated to contain only S-D or S-D-G pairs. The variation is carried out before and after angular momentum projection and also with different truncations. The influence of the truncation on physical quantities such as moments of inertia, quadrupole moments or pair transfer matrix elements is discussed.
Uemura, Wataru
2011-01-01
In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the Hartree-Fock approximation.
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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.
Korambath, Prakashan P.; Kong, Jing; Furlani, Thomas R.; Head-Gordon, Martin
Solving the coupled-perturbed Hartree-Fock (CPHF) equations is the most time consuming part in the analytical computation of second derivatives of the molecular energy with respect to the nuclei. This paper describes a unique parallelization approach for solving the CPHF equations. The computational load is divided by the nuclear perturbations and distributed evenly among the computing nodes. The parallel algorithm is scalable with respect to the size of the molecule, i.e. the larger the molecule, the greater the parallel speedup. The memory storage requirements are also distributed among the processors, with little communication among the processors. The method is implemented in the Q-Chem software package and its performance is discussed. This work represents the first step in a research project to parallelize analytical frequency calculations at Hartree-Fock and density functional theory levels.
Janesko, Benjamin G.; Proynov, Emil
2017-02-01
Density functional approximations (DFAs) often suffer from self-repulsion and delocalization errors which are reduced by exact (Hartree-Fock-like) exchange admixture. Oyeyemi and co-workers recently showed that several DFAs with little exact exchange incorrectly predict bent alkynyl radical geometries, giving errors in ab initio composite methods using density functional theory geometries [V. B. Oyeyemi et al., J. Phys. Chem. Lett. 3, 289 (2012)]. We show that the simple Hartree-Fock-Slater and Xα DFAs, which have substantial delocalization error, predict linear alkynyl radical geometries without incorporating exact exchange. Our Rung 3.5 DFAs, and rescaled generalized gradient approximations, can give either linear σ, bent σ -π , or nearly linear π radicals, all without incorporating exact exchange. This highlights the complexity of delocalization error, the utility of accurate empirical DFA geometries for ab initio composite methods, and the insights to be gained from Rung 3.5 DFAs.
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Chen, Shentan; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R. Morris
2010-12-09
A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H_{2} oxidation and evolution is reported. The key elementary steps involve heterolytic cleavage of the H-H bond and formation/cleavage of Ni-H and N-H bonds. In the context of density functional theory (DFT), we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wave-function theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions [CCD, CCSD, and CCSD(T)]. Our findings indicate that DFT results based on Perdew correlation functionals are in semiquantitative agreement with the CCSD(T) results, with deviations of only a few kilocalories/mole. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD(T). Surprisingly, the MP2 results are found to be extremely poor, in particular for the diproton Ni(0) and dihydride Ni(IV) species on the reaction potential energy surface. The Hartree-Fock reference wave function in MP2 theory gives a poor reference state description for these states that are electron rich on Ni, giving rise to erroneous MP2 energies. Finally, we present a detailed potential-energy diagram for the oxidation of H_{2} by these catalysts after accounting for the effects of solvation, as modeled by a polarizable continuum, and of free energy estimated at the harmonic level of theory.
Energy Technology Data Exchange (ETDEWEB)
Chen, Shentan; Raugei, Simone; Rousseau, Roger J.; Dupuis, Michel; Bullock, R. Morris
2010-12-09
A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H2 oxidation and evolution is reported. For these catalysts, H2 bond breaking or formation involve di-hydrogen, di-hydride, hydride-proton, and di-proton complexes. The key elementary steps have heterolytic character. In the context of Density Functional Theory (DFT) we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wavefunction theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions (CCSD and CCSD(T)). Our findings suggest that DFT results based on Perdew functionals are in semi-quantitative agreement with the CCSD(T) results, with deviations of a few kcal/mol only. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD[T]. Surprisingly the MP2 results are found to be extremely poor, a finding that we attribute to the limited treatment in MP2 theory of dynamic electron correlation effects in Ni(0) oxidation state. This material is based upon work supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences.
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.
Xu, Jie; Chang, Chia-Chen; Walter, Eric J; Zhang, Shiwei
2011-12-21
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and quantified as a function of electron doping, h. In the solution of the self-consistent UHF equations, multiple initial configurations and simulated annealing are used to facilitate convergence to the global minimum. New approaches are employed to minimize finite-size effects in order to reach the thermodynamic limit. At low to moderate interacting strengths and low doping, the UHF ground state is a linear spin-density wave (l-SDW), with antiferromagnetic order and a modulating wave. The wavelength of the modulating wave is 2/h. Corresponding charge order exists but is substantially weaker than the spin order, hence holes are mobile. As the interaction is increased, the l-SDW states evolve into several different phases, with the holes eventually becoming localized. A simple pairing model is presented with analytic calculations for low interaction strength and small doping, to help understand the numerical results and provide a physical picture for the properties of the SDW ground state. By comparison with recent many-body calculations, it is shown that, for intermediate interactions, the UHF solution provides a good description of the magnetic correlations in the true ground state of the Hubbard model. © 2011 IOP Publishing Ltd Printed in the UK & the USA
Scaled hydrogenic approximation wavefunctions. [Hartree-Fock approximation
Energy Technology Data Exchange (ETDEWEB)
Shore, B.W.
1979-09-01
Although widespread use of computer codes for the solution of Schrodinger equations makes available numerical Hartree-Fock model radial wave functions, there remains persistant interest in simple analytic expressions for atomic wave functions. One such frequency favored approach employs hydrogenic functions, suitably scaled, as approximate wave functions. The following note displays typical inaccuracies to be expected from such approximations. 13 references.
Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations
Henderson, Thomas M.; Scuseria, Gustavo E.
2017-08-01
The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic correlation. Presumably, this shortcoming could be addressed if one could combine symmetry-projected Hartree-Fock with a many-body method such as coupled-cluster theory, but this is by no means straightforward because the two techniques are formulated in very different ways. However, we have recently shown that the singlet S2-projected unrestricted Hartree-Fock wave function can in fact be written in a coupled-cluster-like wave function. That is, the spin-projected unrestricted Hartree-Fock wave function can be written as a polynomial of a double-excitation operator acting on some closed-shell reference determinant. Here, we extend this result and show that the spin-projected generalized Hartree-Fock wave function (which has both S2 and Sz projection) is likewise a polynomial of low-order excitation operators acting on a closed-shell determinant and provide a closed-form expression for the resulting polynomial coefficients. The spin projection of the generalized Hartree-Fock wave function introduces connected triple and quadruple excitations which are absent when spin-projecting an unrestricted Hartree-Fock determinant. We include a few preliminary applications of the combination of this spin-projected Hartree-Fock and coupled-cluster theory to the Hubbard Hamiltonian and comment on generalizations of the methodology. Results here are not for production level, but a similarity-transformed theory that combines the two offers the promise of being accurate for both weak and strong correlation, and may offer significant improvements in the intermediate correlation regime where neither projected Hartree-Fock nor coupled cluster is particularly accurate.
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.
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Smeyers, Y.G.; Delgado-Barrio, G.
1976-05-01
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.
Ramya, T.; Gunasekaran, S.; Ramkumaar, G. R.
2013-10-01
The Fourier Transform Infrared (FTIR) and FT Raman spectra of lamotrigine have been recorded in the region 4000-450 cm-1 and 4000-50 cm-1, respectively. The title compound is used as Antiepileptic drug. The optimized geometry, frequency, and intensities of the vibrational bands of the lamotrigine were obtained by Density Functional Theory (DFT) using B3LYP/631G** basis set and ab initio method at the restricted Hartree Fock/6-31** level. The harmonic vibrational frequencies, Natural population analysis, HOMO-LUMO energy gap, infra red intensities and Raman scattering activities, force constant were calculated by DFT and RHF methods. The quality of lamotrigine under different storage containers were analyzed using UV-Vis spectral technique.
Fias, Stijn; Stuyver, Thijs
2017-11-01
The recent source and sink potential approach by Pickup et al. [J. Chem. Phys. 143, 194105 (2015)] is extended to Hartree-Fock and density functional theory, allowing the calculation of the transmission and the visualization of ballistic currents through molecules at these levels of theory. This visualization allows the study of the transmission process in real-space, providing an important tool to better understand the conduction process.
Saravanan, S. P.; Sankar, A.; Parimala, K.
2017-01-01
The complete structural and vibrational analysis of the 2,5-Difluoronitrobenzene (DNB) was carried out by Hartree-Fock (HF) and density functional theory (DFT) method (B3LYP) with 6-311++G (d,p) basis set. The fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. Using the time-dependent density functional theory (TD-DFT) method, electronic absorption spectra of the title compound have been predicted and a good agreement with the experimental ones is determined. 13C and 1H NMR spectra were recorded and chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. In addition, molecular electrostatic potential (MEP) and atomic charges were calculated using B3LYP/6-311++G (d,p) level of theory. Moreover, thermodynamic properties (heat capacities, entropy, enthalpy and Gibb's free energy) of the title compound at different temperatures were calculated.
Shimazaki, Tomomi; Xue, Yongqiang; Ratner, Mark A.; Yamashita, Koichi
2006-03-01
Many recent experimental and theoretical studies have paid attention to the conductivity of single molecule transport junctions, both because it is fundamentally important and because of its significance in the development of molecular-based electronics. In this paper, we discuss a nonequilibrium Green's function (NEGF)-based Hartree-Fock (HF) approach; the NEGF method can appropriately accommodate charge distributions in molecules connected to electrodes. In addition, we show that a NEGF-based density matrix can reduce to an ordinary HF density matrix for an isolated molecule if the molecule does not interact with electrodes. This feature of the NEGF-based density matrix also means that NEGF-based Mulliken charges can be reduced to ordinary Mulliken charges in those cases. Therefore, the NEGF-based HF approach can directly compare molecules that are connected to electrodes with isolated ones, and is useful in investigating complicated features of molecular conduction. We also calculated the transmission probability and conduction for benzenedithiol under finite electrode biases. The coupling between the electrodes and molecule causes electron transfer from the molecule to the electrodes, and the applied bias modifies this electron transfer. In addition, we found that the molecule responds capacitively to the applied bias, by shifting the molecular orbital energies.
Molecular symmetry. IV. The coupled perturbed Hartree-Fock method
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Takada, T.; Dupuis, M.; King, H.F.
1983-01-01
Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wave functions, and energy second derivatives for Hartree-Fock (HF) wave functions. One possible computational strategy is to construct Fock-Like matrices for each nuclear coordinate in which the one- and two-electron integrals of the usual Fock matrix are replaced by the integral first derivatives. Skeleton matrices are constructed from the unique blocks of electron-repulsion integral derivatives. The correct matrices are generated by applying a symmetrization operator. The analysis is valid for many wave functions, including closed- or open-shell spin-restricted and spin-unrestricted HF wave functions. To illustrate the method, the computer time required for setting up the coupled perturbed HF equations for eclipsed ethane using D/sub 3h/ symmetry point group and various subgroups of D/sub 3h/ are compared. Computational times are roughly inversely proportional to the order of the point group. 10 references, 1 table.
Hermes, Matthew R.; Hirata, So
2015-09-01
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.
Using finite element method to tackle the hartree-fock equations
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Fau, Amelie; Aubry, Denis [MSSMat Laboratory, Ecole Centrale Paris (France)
2011-07-01
It is well know that the Schroedinger equation cannot be solved exactly, except maybe for very simple cases, as it represents a many-body interaction problem. However, it is possible to derive approximations of the Schroedinger equation from variational principles. The Hartree-Fock equations are then generally solved thanks to a set of basis functions, e.g. Gaussians, Slater-type orbitals or plane waves. To avoid to impose a general form to the approximate wave function, we use localized trial functions. We consider here the Finite Element Method as a new approach to solve these Hartree-Fock equations. We shall present the main properties of our computations with the different advantages and drawbacks involved by this strategy. We present numerical results about different electronic systems: such as atoms or molecules (LiH, BeH{sub 2}).
Ramya, T; Gunasekaran, S; Ramkumaar, G R
2013-10-01
The Fourier Transform Infrared (FTIR) and FT Raman spectra of lamotrigine have been recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1), respectively. The title compound is used as Antiepileptic drug. The optimized geometry, frequency, and intensities of the vibrational bands of the lamotrigine were obtained by Density Functional Theory (DFT) using B3LYP/631G** basis set and ab initio method at the restricted Hartree Fock/6-31** level. The harmonic vibrational frequencies, Natural population analysis, HOMO-LUMO energy gap, infra red intensities and Raman scattering activities, force constant were calculated by DFT and RHF methods. The quality of lamotrigine under different storage containers were analyzed using UV-Vis spectral technique. Copyright © 2013 Elsevier B.V. All rights reserved.
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.
Tables Of Gaussian-Type Orbital Basis Functions
Partridge, Harry
1992-01-01
NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.
Fahleson, Tobias; Norman, Patrick
2017-10-01
The second-order nonlinear (or cubic) response function is derived from the Ehrenfest theorem with inclusion made of the finite lifetimes of the excited states, representing the extension of the derivation of the quadratic response function in the same framework [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)]. The resulting damped response functions are physically sound and converging also in near-resonance and resonance regions of the spectrum. Being an accurate approximation for small complex frequencies (defined as the sum of an optical frequency and an imaginary damping parameter), the polynomial expansion of the complex cubic response function in terms of the said frequencies is presented and used to validate the program implementation. In terms of approximate state theory, the computationally tractable expressions of the damped cubic response function are derived and implemented at the levels of Hartree-Fock and Kohn-Sham density functional theory. Numerical examples are provided in terms of studies of the intensity-dependent refractive index of para-nitroaniline and the two-photon absorption cross section of neon. For the latter property, a numerical comparison is made against calculations of the square of two-photon matrix elements that are identified from a residue analysis of the resonance-divergent quadratic response function.
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.
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.
Caffarel, Michel; Scemama, Anthony; Ramírez-Solís, Alejandro
2014-01-01
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction 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 of the copper atom and the delocalization of the 3d hole over the chlorine atoms. It is shown here that qualitatively different results for SD are obtained from these various quantum-chemical approaches. At the DFT level, the spin density distribution is directly related to the amount of Hartree-Fock exchange introduced in hybrid functionals. At the QMC level, Fixed-node Diffusion Monte Carlo (FN-DMC) results for SD are strongly dependent on the nodal structure of the trial wavefunction employed (here, Hartree-Fock or Kohn-Sham with a particula...
Prospects for Brueckner-Hartree-Fock calculations in the Density Matrix Expansion approach
Zhang, Yinu; Dyhdalo, Alex; Bogner, Scott; Furnstahl, Richard
2017-09-01
Recently, a microscopically based nuclear energy density functional was derived by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory (χEFT) two- and three-nucleon interactions. The Hartree-Fock approach cannot contain the full many-body correlations. Brueckner-Hartree-Fock (BHF) theory gives an improved definition of the one-body potential U by replacing the interaction by a reaction matrix G. The central result of modern renormalization theory is that a general RG decoupling generates an infinite series of counterterms consistent with the input interaction. Then we can apply the DME at Hartree-Fock level with long-range χEFT interactions and zero-range contact interactions to model BHF correlations. This work was supported in part by the National Science Foundation under Grant No. PHY-1614460 and the NUCLEI SciDAC Collaboration under Department of Energy Grant DE-SC0008533.
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.
de Lara-Castells, María Pilar; Bartolomei, Massimiliano; Mitrushchenkov, Alexander O; Stoll, Hermann
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 = (3)He, (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 accuracy of
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 description of spin systems
Energy Technology Data Exchange (ETDEWEB)
Hirsch, J.G.; Castanos, O.; Lopez P, R.; Jimenez F, O. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-543 Mexico 04510 D.F. (Mexico); Lopez M, E. [Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, Apartado Postal 70-542 Mexico 04510 D.F. (Mexico)]. e-mail: hirsch@nucleares.unam.mx
2007-12-15
A mean-field treatment of a general spin Hamiltonian containing linear and quadratic terms is presented. The equivalence between atomic coherent states and Hartree-Fock states is explicitly demonstrated. The relevance of symmetry restoration is exhibited. Entanglement properties at the different phases are briefly discussed. (Author)
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.
Brueckner-Hartree-Fock study of circular quantum dots
Emperador, A.; Lipparini, E.; Serra, Ll.
2006-06-01
We calculate ground state energies in the Brueckner-Hartree-Fock theory for N electrons (with N⩽20 ) confined to a circular quantum dot and in presence of a static magnetic field. Comparison with the predictions of Hartree-Fock, local-spin-density and exact configuration-interaction theories is made. We find that the correlations taken into account in Brueckner-Hartree-Fock calculations give an important contribution to the ground state energies, especially in strongly confined dots. In this high-density range, corresponding in practice to self-assembled quantum dots, the results of Brueckner-Hartree-Fock calculations are close to the exact values and better than those obtained in the local-spin-density approximation.
Existence of minimizers in restricted Hartree-Fock theory
Directory of Open Access Journals (Sweden)
Fabian Hantsch
2014-02-01
Full Text Available In this note we establish the existence of ground states for atoms within several restricted Hartree-Fock theories. It is shown, for example, that there exists a ground state for closed shell atoms with N electrons and nuclear charge $Z \\geq N-1$. This has to be compared with the general Hartree-Fock theory where the existence of a minimizer is known for $Z >N-1$ only.
Quiney, HM; Glushkov, VN; Wilson, S
2004-01-01
Using large component basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muhartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the
Quiney, HM; Glushkov, VN; Wilson, S
2002-01-01
Using basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muHartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the H-2, LiH, and BH
Unrestricted Hartree-Fock theory of Wigner crystals
Trail, J. R.; Towler, M. D.; Needs, R. J.
2009-01-01
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \\geq 1.44$ in two dimensions and $r_s \\geq 4.5$ in three dimensions. The correlation energies of the Wigner crystal phases are considerably smaller than those of the fluid phases at the same density.
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
Improved coupled perturbed Hartree Fock and Kohn Sham convergence acceleration
Weber, Valéry; Daul, Claude
2003-03-01
A derivative version of the well-known direct inversion in the iterative subspace (DIIS) algorithm is presented. The method is used to solve the coupled perturbed Hartree-Fock (CPHF) equation to obtain the first and second derivatives of the density matrix with respect to an external electric field which, in this case, leads to the electric molecular polarizability and hyperpolarizability. Some comparisons are presented and the method shows good convergences in almost all cases.
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.
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.
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems
Burton, Hugh G. A.; Gross, Mark; Thom, Alex J. W.
2018-01-01
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as $\\frac{1}{2}(3^n - 1)$, proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO-3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of...
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
Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters.
Galitskiy, S A; Artemyev, A N; Jänkälä, K; Lagutin, B M; Demekhin, Ph V
2015-01-21
Cross sections and angular distribution parameters for the single-photon ionization of all electron orbitals of Li2-8 are systematically computed in a broad interval of the photoelectron kinetic energies for the energetically most stable geometry of each cluster. Calculations of the partial photoelectron continuum waves in clusters are carried out by the single center method within the Hartree-Fock approximation. We study photoionization cross sections per one electron and analyze in some details general trends in the photoionization of inner and outer shells with respect to the size and geometry of a cluster. The present differential cross sections computed for Li2 are in a good agreement with the available theoretical data, whereas those computed for Li3-8 clusters can be considered as theoretical predictions.
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.)
Li, A.; Hu, J. N.; Shang, X. L.; Zuo, W.
2016-01-01
The density and isospin dependencies of nonrelativistic nucleon effective mass (mN*) are studied, which is a measure of the nonlocality of the single particle (s.p.) potential. It can be decoupled as the so-called k mass (mk*, i.e., the nonlocality in space) and E mass (mE*, i.e., the nonlocality in time). Both k mass and E mass are determined and compared by using the latest versions of the nonrelativistic Brueckner-Hartree-Fock (BHF) model and the relativistic Hartree-Fock (RHF) model. The latter is achieved based on the corresponding Schrödinger equivalent s.p. potential in a relativistic framework. We demonstrate the origins of different effective masses and discuss also their neutron-proton splitting in the asymmetric matter in different models. We find that the neutron-proton splittings of both the k mass and the E mass have the same asymmetry dependencies at the densities considered; namely, mk,n *>mk,p * and mE,p *>mE,n * . However, the resulting splittings of nucleon effective masses could have different asymmetry dependencies in these two models because they could be dominated either by the k mass (then we have mn*>mp* in the BHF model), or by the E mass (then we have mp*>mn* in the RHF model). The isospin splitting in the BHF model is more consistent with the recent analysis from the nucleon-nucleus-scattering data, while the small E mass mE* in the RHF case as a result of the missing ladder summation finally leads to an opposite splitting behavior.
Superconducting nanowires: quantum confinement and spatially dependent Hartree-Fock potential.
Chen, Yajiang; Croitoru, M D; Shanenko, A A; Peeters, F M
2009-10-28
It is well known that, in bulk, the solution of the Bogoliubov-de Gennes equations is the same whether or not the Hartree-Fock term is included. Here the Hartree-Fock potential is position independent and so gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energies measured from the Fermi level (they control the solution) stay the same. This is not the case for nanostructured superconductors, where quantum confinement breaks the translational symmetry and results in a position-dependent Hartree-Fock potential. In this case its contribution to the single-electron energies depends on the relevant quantum numbers. We numerically solved the Bogoliubov-de Gennes equations with the Hartree-Fock term for a clean superconducting nanocylinder and found a shift of the curve representing the thickness-dependent oscillations of the critical superconducting temperature to larger diameters.
Superconducting nanowires: quantum confinement and spatially dependent Hartree-Fock potential
Chen, Yajiang; Croitoru, M. D.; Shanenko, A. A.; Peeters, F. M.
2009-10-01
It is well known that, in bulk, the solution of the Bogoliubov-de Gennes equations is the same whether or not the Hartree-Fock term is included. Here the Hartree-Fock potential is position independent and so gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energies measured from the Fermi level (they control the solution) stay the same. This is not the case for nanostructured superconductors, where quantum confinement breaks the translational symmetry and results in a position-dependent Hartree-Fock potential. In this case its contribution to the single-electron energies depends on the relevant quantum numbers. We numerically solved the Bogoliubov-de Gennes equations with the Hartree-Fock term for a clean superconducting nanocylinder and found a shift of the curve representing the thickness-dependent oscillations of the critical superconducting temperature to larger diameters.
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
Hartree-Fock symmetry breaking around conical intersections.
Jake, Lena C; Henderson, Thomas M; Scuseria, Gustavo E
2018-01-14
We study the behavior of Hartree-Fock (HF) solutions in the vicinity of conical intersections. These are here understood as regions of a molecular potential energy surface characterized by degenerate or nearly degenerate eigenfunctions with identical quantum numbers (point group, spin, and electron numbers). Accidental degeneracies between states with different quantum numbers are known to induce symmetry breaking in HF. The most common closed-shell restricted HF instability is related to singlet-triplet spin degeneracies that lead to collinear unrestricted HF solutions. Adding geometric frustration to the mix usually results in noncollinear generalized HF (GHF) solutions, identified by orbitals that are linear combinations of up and down spins. Near conical intersections, we observe the appearance of coplanar GHF solutions that break all symmetries, including complex conjugation and time-reversal, which do not carry good quantum numbers. We discuss several prototypical examples taken from the conical intersection literature. Additionally, we utilize a recently introduced magnetization diagnostic to characterize these solutions, as well as a solution of a Jahn-Teller active geometry of H8+2.
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
Lewis, Cannada A; Calvin, Justus A; Valeev, Edward F
2016-12-13
We describe the clustered low-rank (CLR) framework for block-sparse and block-low-rank tensor representation and computation. The CLR framework exploits the tensor structure revealed by basis clustering; computational savings arise from low-rank compression of tensor blocks and performing block arithmetic in the low-rank form whenever beneficial. The precision is rigorously controlled by two parameters, avoiding ad-hoc heuristics, such as domains: one controls the CLR block rank truncation, and the other controls screening of small contributions in arithmetic operations on CLR tensors to propagate sparsity through expressions. As these parameters approach zero, the CLR representation and arithmetic become exact. As a pilot application, we considered the use of the CLR format for the order-2 and order-3 tensors in the context of the density fitting (DF) evaluation of the Hartree-Fock (exact) exchange (DF-K). Even for small systems and realistic basis sets, CLR-DF-K becomes more efficient than the standard DF-K approach, and it has significantly reduced asymptotic storage and computational complexities relative to the standard [Formula: see text] and [Formula: see text] DF-K figures. CLR-DF-K is also significantly more efficient-all while negligibly affecting molecular energies and properties-than the conventional (non-DF) [Formula: see text] exchange algorithm for applications to medium-sized systems (on the order of 100 atoms) with diffuse Gaussian basis sets, a necessity for applications to negatively charged species, molecular properties, and high-accuracy correlated wave functions.
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....
Class of variational singlet wave functions for the Hubbard model away from half filling
Anderson, P. W.; Shastry, B. S.; Hristopulos, D.
1989-11-01
We present a class of variational wave functions for strong-coupling Heisenberg Hubbard models. These are written in the form of three factors-a pair of determinants and a Jastrow function-and are made out of orbitals, a la Hartree-Fock theory, which solve a fictitious one-body problem. The wave functions respect various constraints known from general principles and appear to be potentially useful in understanding the possible behavior of the models in quantitative terms.
Class of variational singlet wave functions for the Hubbard model away from half filling
Energy Technology Data Exchange (ETDEWEB)
Anderson, P.W. (Joseph Henry Laboratories of Physics, Princeton University, Princeton, New Jersey 08544 (USA)); Shastry, B.S. (AT T Bell Laboratories, 1D-234 Murray Hill, New Jersey 07974 (USA)); Hristopulos, D. (Joseph Henry Laboratories of Physics, Princeton University, Princeton, New Jersey 08544 (USA))
1989-11-01
We present a class of variational wave functions for strong-coupling Heisenberg Hubbard models. These are written in the form of three factors---a pair of determinants and a Jastrow function---and are made out of orbitals, {ital a} {ital la} Hartree-Fock theory, which solve a fictitious one-body problem. The wave functions respect various constraints known from general principles and appear to be potentially useful in understanding the possible behavior of the models in quantitative terms.
Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.
Burton, Hugh G A; Gross, Mark; Thom, Alex J W
2018-01-29
We explore the existence and behavior of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with n basis functions is rigorously identified as 1/2(3n - 1), proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO-3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of complex h-RHF solutions at coalescence points. Using catastrophe theory, the nature of these coalescence points is described, highlighting the influence of molecular symmetry. The h-RHF states of HHeH2+ and HHeH (STO-3G) are then compared, illustrating the isomorphism between systems with two electrons and two electron holes. Finally, we explore the h-RHF states of ethene (STO-3G) by considering the π electrons as a two-electron problem and employ NOCI to identify a crossing of the lowest energy singlet and triplet states at the perpendicular geometry.
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.
Proof of the extended Bloch-Messiah theorem in the thermal Hartree-Fock-Bogoliubov theory
Tanabe, K.; Sugawara-Tanabe, K.
1990-09-01
It is shown that an application of the thermo field dynamics (TFD) to the thermal Hartree-Fock-Bogoliubov (THFB) theory leads to the extended form of the Bloch-Messiah theorem for the finite temperature formalism. The generalized density matrix defined on the enlarged operator space including tilded into account the thermal fluctuation of fermion number for the system under consideration.
Assessing the accuracy of Hartree-Fock-Bogoliubov calculations by use of mass relations
DEFF Research Database (Denmark)
Hove, D.; Fedorov, D. V.; Jensen, A. S.
2014-01-01
The accuracy of three different sets of Hartree-Fock-Bogoliubov calculations of nuclear binding energies is systematically evaluated. To emphasize minor fluctuations, a second order, four-point mass relation, which almost completely eliminates smooth aspects of the binding energy, is introduced...
On the behaviour of the Hartree-Fock energy at short internuclear distances
DEFF Research Database (Denmark)
Gilka, Natalie; Solovej, Jan Philip; Taylor, Peter R.
2011-01-01
There are well-established mathematical relationships for the energy of a diatomic molecule (the exact energy, but also both the Hartree-Fock and Thomas-Fermi energies) in the limit of large nuclear charge of the atoms and small internuclear distances. We present calculated energies for a number...
Restricted Closed Shell Hartree Fock Roothaan Matrix Method Applied to Helium Atom Using Mathematica
Acosta, César R.; Tapia, J. Alejandro; Cab, César
2014-01-01
Slater type orbitals were used to construct the overlap and the Hamiltonian core matrices; we also found the values of the bi-electron repulsion integrals. The Hartree Fock Roothaan approximation process starts with setting an initial guess value for the elements of the density matrix; with these matrices we constructed the initial Fock matrix.…
Kalinowski, Jaroslaw; Wennmohs, Frank; Neese, Frank
2017-07-11
A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to (ff|f) angular momentum are presently calculated on the GPU, thus leaving the calculation of higher angular momenta integrals on the CPU of the hybrid CPU-GPU environment. Speedups of up to a factor of 30 are demonstrated relative to state-of-the-art serial and parallel CPU implementations. Benchmark calculations with over 3500 contracted basis functions (def2-SVP or def2-TZVP basis sets) are reported. The presented implementation supports all devices with OpenCL support and is capable of utilizing multiple GPU cards over either MPI or OpenCL itself.
Fischer, Charlotte Froese
1986-06-01
The self-consistent field (SCF) and multiconfiguration (MC) Hartree-Fock (HF) methods are reviewed. The emphasis is on the specification, design and implementation of these methods as a part of an atomic structure software package, dealing with wavefunction determination. Numerical integration approaches will be used throughout. After outlining a class of MCHF problems, the derivation of the MCHF equations is reviewed and some theory developed on the variation of the energy functional with respect to a rotation of the orbital basis among orbitals of the same symmetry. Various procedures are proposed and evaluated for dealing with cases where the radial basis for a given total energy is not unique. A numerical MC SCF procedure is described using a top-down approach. The overall algorithm will be outlined first with numerical details provided later. Finally some test cases are proposed.
Umar, A. S.; Simenel, C.; Ye, W.
2017-08-01
Background: The study of deep-inelastic reactions of nuclei provides a vehicle to explore nuclear transport phenomena for a full range of equilibration dynamics. These investigations provide us the ingredients to model such phenomena and help answer important questions about the nuclear equation of state and its evolution as a function of neutron-to-proton (N /Z ) ratio. Purpose: The motivation is to examine the real-time dynamics of nuclear transport phenomena and its dependence on N /Z asymmetry from a microscopic point of view to avoid any pre-conceived assumptions about the involved processes. Method: The time-dependent Hartree-Fock (TDHF) method in full three dimensions is employed to calculate deep-inelastic reactions of 78Kr+208Pb and 92Kr+208Pb systems at 8.5 MeV/nucleon. The impact parameter and energy-loss dependence of relevant observables are calculated. In addition, the density-constrained TDHF method is used to compute excitation energies of the primary fragments. The statistical deexcitation code gemini is utilized to examine the final reaction products. Results: The kinetic energy loss and sticking times as a function of impact parameter are calculated. The final properties of the fragments (charge, mass, scattering angle, and kinetic energy) are computed. Their evolution as a function of energy loss is studied and various intra-relations are investigated. The fragment excitation energy sharing is computed. Conclusions: We find a smooth dependence of the energy loss, Eloss, on the impact parameter for both systems. However, the transfer properties for low Eloss values are very different for the two systems but become similar in the higher Eloss regime. The mean lifetime of the charge equilibration process, obtained from the final (N -Z )/A value of the fragments, is shown to be ˜0.5 zs. This value is slightly larger than (but of the same order as) the value obtained from reactions at Fermi energies.
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.
On the solution of the Hartree-Fock-Bogoliubov equations by the conjugate gradient method
Energy Technology Data Exchange (ETDEWEB)
Egido, J.L. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica; Lessing, J. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica; Martin, V. [Analisis Numerico, Facultad de Informatica, Universidad Politecnica de Madrid, E-28660 Boadilla del Monte, Madrid (Spain); Robledo, L.M. [Universidad Autonoma de Madrid (Spain). Dept. de Fisica Teorica
1995-11-06
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.).
Convergence rates of supercell calculations in the reduced Hartree-Fock model
Gontier, David; Lahbabi, Salma
2015-01-01
This article is concerned with the numerical simulations of perfect crystals. We study the rate of convergence of the reduced Hartree-Fock (rHF) model in a supercell towards the periodic rHF model in the whole space. We prove that, whenever the crystal is an insulator or a semi-conductor, the supercell energy per unit cell converges exponentially fast towards the periodic rHF energy per unit cell, with respect to the size of the supercell.
Dirac-Hartree-Fock studies of X-ray transitions in meitnerium
Energy Technology Data Exchange (ETDEWEB)
Thierfelder, C.; Schwerdtfeger, P. [Massey University (Auckland Campus), Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, North Shore City, Auckland (New Zealand); Hessberger, F.P. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Hofmann, S. [Gesellschaft fuer Schwerionenforschung (GSI), Darmstadt (Germany); Johann Wolfgang Goethe-Universitaet, Institut fuer Kernphysik, Frankfurt (Germany)
2008-05-15
The K -shell and L -shell ionizations potentials for {sup 268} {sub 109}Mt were calculated at the Dirac-Hartree-Fock level taking into account quantum electrodynamic and finite nuclear-size effects. The K{sub {alpha}}{sub 1} transition energies for different ionization states are accurately predicted and compared with recent experiments in the {alpha} -decay of {sup 272} {sub 111}Rg. (orig.)
Dobaczewski, J.; Olbratowski, P.
2005-05-01
-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 constrains 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. Comm. 102 (1997) 166]. Summary of revisions: 1. Incorrect value of the " t" force parameter for SLY5 has been corrected. 2. Opening of an empty file "FILREC" for IWRIRE=-1 has been removed. 3. Call to subroutine "OLSTOR" has been moved before that to "SPZERO". In this way, correct data transferred to "FLISIG", "FLISIM", "FLISIQ" or "FLISIZ" allow for a correct determination of the candidate states for diabatic blocking. These corrections pertain to the user interface of the code and do not affect results performed for forces other than SLY5. Restrictions on the complexity of the problem: The main restriction is the CPU time required for calculations of heavy deformed nuclei and for a given precision required. Pairing correlations are only included for even-even nuclei and conserved simplex symmetry. Unusual features: The user must have access to the NAGLIB subroutine F02AXE or to the LAPACK subroutines ZHPEV or ZHPEVX, which diagonalize complex Hermitian matrices, or provide another subroutine which can perform such a task. The LAPACK subroutines ZHPEV and ZHPEVX can be obtained from the Netlib Repository at University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/cgi-bin/netlibfiles.pl?filename=/lapack/complex16/zhpev.f and
DEFF Research Database (Denmark)
Kjærgaard, Thomas; Jørgensen, Poul; Thorvaldsen, Andreas
2009-01-01
-orbital density-matrix based formulation of response theory and use London atomic orbitals to parametrize the magnetic field dependence. It yields a computational procedure which is both gauge-origin independent and suitable for linear-scaling at the level of time-dependent Hartree-Fock and density functional...... theory. The formulation includes a modified preconditioned conjugated gradient algorithm, which projects out the excited state component from the solution to the linear response equation. This is required when solving one of the response equations for the determination of the B term and divergence...
Energy Technology Data Exchange (ETDEWEB)
Bouguettoucha, A.
1996-06-14
A possible effects of the C{sub 4}-symmetry in the superdeformed nuclei of the A {approx}150 mass range has been studied microscopically using cranking Strutinsky method with the deformed Woods-Saxon potential and the Hartree-Fock approach with the Skyrme interaction. If the existence of such a symmetry is judged by the moments Q{sub 44}, the results of the calculation indicate a very weak effect of this kind. Four new superdeformed bands in the {sup 148}Gd nucleus have been studied in reaction to the recent experimental observations (Eurogam Phase 2): a backbending has been tentatively observed at very high rotational frequency in the third excited band. One of the other bands exhibits a J{sup (2)} moment very similar to that of the yrast band in {sup 152}Dy, and this is the first example of identical bands which differ by four mass units. Calculations with the methods mentioned above have been used to analyse the band structure in terms of the nucleonic configurations. Calculation have been performed for some nuclear configurations predicted to involve the exotic octupole deformations (Y{sub 30-}`pear shapes`; Y{sub 31-}`banana mode`; Y{sub 32-}`T{sub d}-symmetry` and Y{sub 33-}`C{sub 3}-symmetry`). While the previous calculations based on the Strutinsky method could not treat the coupling between those modes, the Hartree-Fock approach allows to see for the first time in which propositions the various modes couple. (author). 116 refs.
Monte Carlo variational study of Be: A survey of correlated wave functions
Moskowitz, Jules W.; Schmidt, K. E.; Lee, M. A.; Kalos, M. H.
1982-01-01
Using the Metropolis Monte Carlo integration technique, we calculate upper bounds to the correlation energy of a Be atom for a variety of wave functions. With this method, it is simple to treat unconventional wave functions, including those which depend on the interelectronic distance rij. We obtain about 40% of the correlation energy by using only a simple two-parameter Jastrow function of rij with a single Slater determinant of Hartree-Fock orbitals. A four configuration wave function with this Jastrow function yields 87% of the correlation energy. Several wave functions derived from nonvariational methods are shown to give no correlation energy when used in a strictly variational computation.
Rérat, Michel; Maschio, Lorenzo; Kirtman, Bernard; Civalleri, Bartolomeo; Dovesi, Roberto
2016-01-12
The electronic second harmonic generation (SHG) tensor, d, of crystalline urea and potassium dihydrogen phosphate (KDP) is evaluated as a function of frequency using a Gaussian type basis set and the Coupled Perturbed Hartree-Fock (CPHF) and Kohn-Sham (CPKS) schemes as implemented in the CRYSTAL code. The results of various functionals, including LDA, GGA (PBE), and global and range-separated hybrids (B3LYP, PBE0, LC-BLYP), as well as Hartree-Fock, are compared. It is found that the calculated SHG intensity always decreases as the percentage of exact exchange increases. The hybrid functionals turn out to provide results that agree well with experiment. For urea and KDP the percentage of exact exchange determined by the inverse dielectric constant is too large. At 1064 nm the vibrational contribution for urea is found to be less than 5% of the total value. To the authors' knowledge, this is the first coupled (self-consistent) calculation of SHG for any periodic system.
Core polarization effects in the Hartree--Fock--random phase approximation schemes
Energy Technology Data Exchange (ETDEWEB)
Lipparini, E.; Stringari, S.
1987-02-01
Core polarization effects in odd nuclei are investigated in the framework of the Hartree--Fock and random phase approximation schemes. The results of the particle vibration coupling model are recovered by linearizing the equations of motion in the interaction Hamiltonian between the external and the core particles. The formalism is used to study the renormalization of diagonal and off-diagonal M1 matrix elements. It is found that M1 polarization effects exhibit a very strong dependence on the range of the force. Copyright 1987 Academic Press, Inc.
New Multithreaded Hybrid CPU/GPU Approach to Hartree-Fock.
Asadchev, Andrey; Gordon, Mark S
2012-11-13
In this article, a new multithreaded Hartree-Fock CPU/GPU method is presented which utilizes automatically generated code and modern C++ techniques to achieve a significant improvement in memory usage and computer time. In particular, the newly implemented Rys Quadrature and Fock Matrix algorithms, implemented as a stand-alone C++ library, with C and Fortran bindings, provides up to 40% improvement over the traditional Fortran Rys Quadrature. The C++ GPU HF code provides approximately a factor of 17.5 improvement over the corresponding C++ CPU code.
Orbital dependent functionals: An atom projector augmented wave method implementation
Xu, Xiao
This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.
Finding symmetry breaking Hartree-Fock solutions: The case of triplet instability
Tóth, Zsuzsanna; Pulay, Peter
2016-10-01
Determining the lowest unrestricted Hartree-Fock (UHF) solution is often difficult in even-electron systems. We have developed a deterministic method for locating approximately the UHF minimum using the restricted Hartree-Fock triplet instability matrix. The current method is truncated to fourth order. The minimum energy solution for this model can be determined by solving a small linear system of equations. This solution gives a suitable starting point to determine the exact UHF solution. This should be useful for the black-box determination of active spaces spanned by the fractionally occupied charge natural orbitals of the ground-state UHF wavefunction. The results can be generalized to higher (6th and 8th) degree expansions (odd expansion orders vanish by symmetry), and to other types of instability, including complex instability. The results are illustrated by calculations on ozone, benzene, nitrobenzene, butadiene, hexatriene, octatetraene, dichromium, and nickel porphine. Further examples are given in the supplementary material (ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-145-011640).
Samyn, M.; Goriely, S.; Pearson, J. M.
2005-10-01
Large-scale fission barrier calculations have been performed in the framework of the Skyrme-Hartree-Fock model. Our Hartree-Fock-Bogoliubov calculations restore broken symmetries such as translational invariance, particle-number conservation, parity, and, in a more approximate way, rotational invariance. Axial symmetry is imposed, but reflection asymmetry is allowed. The energy surface properties are analyzed with the flooding method. A large set of Skyrme interactions, which were fitted to all known masses under different specific constraints, is used to study the main effects influencing the energy surface and the barrier heights. The principal interaction used in the comparison with experimental barriers is BSk8, the force on which the HFB-8 mass table is based. We found that for nuclei with 92≤Z≤98 the agreement of our calculations with experimental data is excellent; the rms deviation on the primary barriers is 0.722 MeV. For lighter nuclei, however, the calculated primary barriers are always too high because of the existence of a third barrier at very high deformations. However, our calculated superheavy barriers appear to be too low, although they are consistent with previous calculations.
Pal, Hridis Kumar; Shukla, Alok
2008-08-01
A set of weakly interacting spin- 1/2 > Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component fermionic atoms confined in a magneto-optic trap. In the present work, our aim is to present a Fortran 90 computer program which, using a basis set expansion technique, solves the Hartree-Fock (HF) equations for spin- 1/2 > Fermions confined by a three-dimensional harmonic oscillator potential, and interacting with each other via pair-wise delta-function potentials. Additionally, the program can also account for those anharmonic potentials which can be expressed as a polynomial in the position operators x, y, and z. Both the restricted-HF (RHF), and the unrestricted-HF (UHF) equations can be solved for a given number of Fermions, with either repulsive or attractive interactions among them. The option of UHF solutions for such systems also allows us to study possible magnetic properties of the physics of two-component confined atomic Fermi gases, with imbalanced populations. Using our code we also demonstrate that such a system exhibits shell structure, and follows Hund's rule. Program summaryProgram title: trap.x Catalogue identifier: AEBB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBB_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.: 17 750 No. of bytes in distributed program, including test data, etc.: 205 138 Distribution format: tar.gz Programming language: mostly Fortran 90 Computer: PCs—SUN, HP Alpha, IBM Operating system: Linux, Solaris, Tru64, AIX Classification: 7.7 Nature of problem: The simplest description of a spin 1/2 >; trapped system at the mean field level is given by the Hartree-Fock method. This
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.
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.
Spiral magnetic phases on the Kondo Lattice Model: A Hartree-Fock approach
Costa, N. C.; Lima, J. P.; dos Santos, Raimundo R.
2017-02-01
We study the Kondo Lattice Model (KLM) on a square lattice through a Hartree-Fock approximation in which the local spins are treated semi-classically, in the sense that their average values are modulated by a magnetic wavevector Q while they couple with the conduction electrons through fermion operators. In this way, we obtain a ground state phase diagram in which spiral magnetic phases (in which the wavevector depends on the coupling constants and on the density) interpolate between the low-density ferromagnetic phase and the antiferromagnetic phase at half filling; within small regions of the phase diagram commensurate magnetic phases can coexist with Kondo screening. We have also obtained 'Doniach-like' diagrams, showing the effect of temperature on the ground state phases, and established that for some ranges of the model parameters (the exchange coupling and conduction electron density) the magnetic wavevector changes with temperature, either continuously or abruptly (e.g., from spiral to ferromagnetic).
Existence of Infinitely Many Distinct Solutions to the Quasirelativistic Hartree-Fock Equations
Directory of Open Access Journals (Sweden)
M. Enstedt
2009-01-01
Full Text Available We establish existence of infinitely many distinct solutions to the semilinear elliptic Hartree-Fock equations for N-electron Coulomb systems with quasirelativistic kinetic energy −α−2Δxn+α−4−α−2 for the nth electron. Moreover, we prove existence of a ground state. The results are valid under the hypotheses that the total charge Ztot of K nuclei is greater than N−1 and that Ztot is smaller than a critical charge Zc. The proofs are based on a new application of the Fang-Ghoussoub critical point approach to multiple solutions on a noncompact Riemannian manifold, in combination with density operator techniques.
Jiménez-Hoyos, Carlos A; Scuseria, Gustavo E
2013-01-01
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodolo...
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)
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
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/.
Shen, Jun; Kou, Zhuangfei; Xu, Enhua; Li, Shuhua
2011-01-28
A generalization of the coupled cluster (CC) singles, doubles, and a hybrid treatment of connected triples [denoted as CCSD(T)-h] [Shen et al., J. Chem. Phys. 132, 114115 (2010)] to the restricted Hartree-Fock (RHF) reference is presented. In this approach, active (or pseudoactive) RHF orbitals are constructed automatically by performing unitary transformations of canonical RHF orbitals so that they spatially mimic the natural orbitals of the unrestricted Hartree-Fock reference. The present RHF-based CCSD(T)-h approach has been applied to study the potential energy surfaces in several typical bond breaking processes and the singlet-triplet gaps in a diradical (HFH)(-1). For all systems under study, the overall performance of CCSD(T)-h is very close to that of the corresponding CCSD(T) (CC singles, doubles, and triples), and much better than that of CCSD(T) (CC singles, doubles, and perturbative triples).
Energy Technology Data Exchange (ETDEWEB)
Ebran, J-P [CEA/DAM/DIF, F-91297 Arpajon (France); Khan, E; Arteaga, D Pena [Institut de Physique Nucleaire, University Paris-Sud, IN2P3-CNRS, F-91406 Orsay Cedex (France); Vretenar, D, E-mail: jean-paul.ebran@cea.fr [Physics Department, Faculty of Science, University of Zagreb, 10000 Zagreb (Croatia)
2011-09-16
The Relativistic Hartree-Fock-Bogoliubov model for axially deformed nuclei (RHFBz) is presented. The model involves a phenomenological Lagrangian with density-dependent meson-nucleon couplings in the particle-hole channel and the central part of the Gogny force in the particle-particle channel. The RHFBz equations are solved by expansion in the basis of a deformed harmonic oscillator. Illustrative RHFBz calculations are performed for Neon isotopes.
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 Technology Data Exchange (ETDEWEB)
Dobaczewski, J.; Dudek, J. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland)
1996-12-31
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent fields is presented, and an implementation of the self-consistent symmetries is discussed. Formulas to calculate matrix elements in the Cartesian harmonic oscillator basis are derived for the nuclear and Coulomb interactions. (authors). 39 refs.
Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
Fernandes, Kyle D; Renison, C Alicia; Naidoo, Kevin J
2015-07-05
We present here a set of algorithms that completely rewrites the Hartree-Fock (HF) computations common to many legacy electronic structure packages (such as GAMESS-US, GAMESS-UK, and NWChem) into a massively parallel compute scheme that takes advantage of hardware accelerators such as Graphical Processing Units (GPUs). The HF compute algorithm is core to a library of routines that we name the Quantum Supercharger Library (QSL). We briefly evaluate the QSL's performance and report that it accelerates a HF 6-31G Self-Consistent Field (SCF) computation by up to 20 times for medium sized molecules (such as a buckyball) when compared with mature Central Processing Unit algorithms available in the legacy codes in regular use by researchers. It achieves this acceleration by massive parallelization of the one- and two-electron integrals and optimization of the SCF and Direct Inversion in the Iterative Subspace routines through the use of GPU linear algebra libraries. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
Nuclear Tensor Force and Effective Pions in the Relativistic Hartree-Fock Formalism
Directory of Open Access Journals (Sweden)
Marcos S.
2014-03-01
Full Text Available In the framework of nonlinear nuclear models based on the relativistic Hartree-Fock approximation, we have isolated the contribution of the tensor force of pions in the effective NN interaction, by means of two different approximate methods, recently developed by us, in order to dilucidate its role in a variety of nuclear properties. Results show that a reduction of the contribution of this tensor force considerably influences the spin-orbit splittings and magic gaps in the spin-unsaturated midweight 56Ni nucleus as well as the behaviour of the total binding energies with A in heavy nuclei. Both methods give similar results. We also study the evolution of the splitting of the proton 1d spin-orbit doublet in the chain Z=14, from N=20 to N=28, and the neutron 2p − 1f shell in the chain N=28, from the 48Ca nucleus to the 42Si nucleus. Whereas, in the first case, the pion tensor force (PTF plays an important role and its reduction is needed to reproduce the corresponding experimental results; in the second case, the quenching of the neutron 2p3/2 − 1f7/2 gap in the mentioned isotonic chain N=28 is hardly affected by the PTF.
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.
Ferrero, Mauro; Rérat, Michel; Orlando, Roberto; Dovesi, Roberto
2008-01-01
A general and efficient implementation of the coupled perturbed Hartree-Fock (CPHF) scheme in the CRYSTAL06 code that applies to systems periodic in one dimension (polymers), two dimensions (slabs), three dimensions (crystals) and, as a limiting case, zero dimension (molecules) is presented. The dielectric tensor of large unit cell systems such as boehmite (γ-AlOOH, 8 atoms/cell), calcite (CaCO3, 10 atoms/cell), and pyrope (Mg3Al2Si3O12, 80 atoms/cell) has been computed. Results are well converged with respect to the computational parameters, in particular, to the number of k points in the reciprocal space and tolerances used in the truncation of the Coulomb and exchange series, showing that the same standard computational conditions used for the self-consistent-field (SCF) step can also be used safely in a CPHF calculation. Point symmetry, being so important in determining crystal properties, also reduces dramatically the computational cost both of the preliminary SCF step and the CPHF calculation, so that the dielectric tensor for large unit cell systems such as pyrope can be computed within 2 CPU hours on a single processor PC.
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)
Chattopadhyaya, Mausumi; Sen, Sabyasachi; Alam, Md. Mehboob; Chakrabarti, Swapan
2014-02-01
The present study deals with the relative performance of the various density functional approaches in evaluating the band gap of polymer materials. Several density functional approximations that includes pure generalized gradient approximated (GGA) functional, meta-GGA, hybrid and range separated hybrid functionals have been used to evaluate the electrical band gap or transport gap of the studied polymers and compared with that obtained using Hubbard U corrected GGA functional (GGA+U). It has been observed that the experimental band gap of the polymers studied is satisfactorily reproducible when GGA+U approach is adopted. The band gap analyses further suggest that range separated hybrid functional, CAM-B3LYP, largely overestimates the band gap of all the polymers studied while the performance of hybrid B3LYP functional and other range separated hybrid functional like HSE is moderate. Better performance of the GGA+U method clearly indicates that short range coulomb correlation plays more significant role over the non-local Hartree-Fock (HF) exchange in determining the electrical band gap of polymer materials. It is also noticeable that the Hubbard U parameter used for the various polymers under consideration is relatively large, indicating the semi-empirical nature of the GGA+U level of calculations. The present finding will help us design new low band gap polymer through estimating band gap by the GGA+U method and this could be very useful for solar cell research.
Schunck, N.; Dobaczewski, J.; Satuła, W.; Bączyk, P.; Dudek, J.; Gao, Y.; Konieczka, M.; Sato, K.; Shi, Y.; Wang, X. B.; Werner, T. R.
2017-07-01
We describe the new version (v2.73y) of the code HFODD which solves the nuclear Skyrme Hartree-Fock or Skyrme Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton-neutron mixing in the particle-hole channel for Skyrme functionals, (ii) the Gogny force in both particle-hole and particle-particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb energy of each fragment, (v) the new version 200d of the code HFBTHO, together with an enhanced interface between HFBTHO and HFODD, (vi) parallel capabilities, significantly extended by adding several restart options for large-scale jobs, (vii) the Lipkin translational energy correction method with pairing, (viii) higher-order Lipkin particle-number corrections, (ix) interface to a program plotting single-particle energies or Routhians, (x) strong-force isospin-symmetry-breaking terms, and (xi) the Augmented Lagrangian Method for calculations with 3D constraints on angular momentum and isospin. Finally, an important bug related to the calculation of the entropy at finite temperature and several other little significant errors of the previous published version were corrected.
A New Approach to the Modeling of Local Defects in Crystals: The Reduced Hartree-Fock Case
Cancès, Éric; Deleurence, Amélie; Lewin, Mathieu
2008-07-01
This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obtained as a minimizer of some periodic problem, as was shown by Catto, Le Bris and Lions. We also prove some of its properties which were not mentioned before. Then, we define and study in detail a nonlinear model for the electrons of the crystal in the presence of a defect. We use formal analogies between the Fermi sea of a perturbed crystal and the Dirac sea in Quantum Electrodynamics in the presence of an external electrostatic field. The latter was recently studied by Hainzl, Lewin, Séré and Solovej, based on ideas from Chaix and Iracane. This enables us to define the ground state of the self-consistent Fermi sea in the presence of a defect. We end the paper by proving that our model is in fact the thermodynamic limit of the so-called supercell model, widely used in numerical simulations.
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.
Small, David W.; Sundstrom, Eric J.; Head-Gordon, Martin
2015-01-01
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 + H2 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 O2, 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.
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.
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
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)
Goerigk, Lars; Collyer, Charles A; Reimers, Jeffrey R
2014-12-18
We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of small gas-phase peptide structures made by some of the present authors: Hartree-Fock theory extended with Grimme's recent dispersion and BSSE corrections (HF-D3-gCP) is superior to popular density functional theory (DFT) approaches. Not only are statistical errors on average lower with HF-D3-gCP, but also the convergence behavior is much better. In particular, we show that the BP86/6-31G* approach should not be relied upon as a black-box method, despite its widespread use, as its success is based on an unpredictable cancellation of errors. Using HF-D3-gCP is technically straightforward, and we therefore encourage users of quantum-chemical methods to adopt this approach in future applications.
Linker, G.J.; Broer, R.; Nieuwpoort, W.C.
1996-01-01
We report spin-restricted and symmetry-restricted Hartree-Fock cluster calculations on the lower excited states of a Cu+ impurity in NaF in order to investigate their dependence on cluster size. In contrast to previous work on smaller clusters, we found all states arising from the configurations
Energy Technology Data Exchange (ETDEWEB)
Sarriguren, P.; Moya de Guerra, E.; Nojarov, R. [Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas, Serrano 119, E-28006 Madrid (Spain)
1996-08-01
We present a method to study spin magnetic dipole excitations in deformed nuclei within the quasiparticle random phase approximation based on self-consistent Hartree-Fock mean fields and residual interactions derived from the same effective two-body force. We perform a comprehensive study covering different Skyrme forces and various mass regions, and discussing the role of the mean field and of the residual interaction. An overall agreement with experimental data is obtained with the SG2 force. We study the systematics and the deformation dependence of the spin {ital M}1 strength distributions of {ital K}{sup {pi}}=1{sup +} excitations. It is found for the first time that the summed spin {ital M}1 strength obeys a quadratic dependence on deformation in the two isotope chains studied, {sup 142,146,148,150}Nd and {sup 144,148,150,152,154}Sm. {copyright} {ital 1996 The American Physical Society.}
Boudjemâa, Abdelâali; Guebli, Nadia
2017-10-01
Using the time-dependent Hartree-Fock-Bogoliubov approach, where the condensate is coupled with the thermal cloud and the anomalous density, we study the equilibrium and the dynamical properties of three-dimensional quantum-degenerate Bose gas at finite temperature. Effects of the anomalous correlations on the condensed fraction and the critical temperature are discussed. In uniform Bose gas, useful expressions for the Bogoliubov excitations spectrum, the first and second sound, the condensate depletion and the superfluid fraction are derived. Our results are tested by comparing the findings computed by quantum Monte Carlo simulations. We present also a systematic investigation of the collective modes of a Bose condensate confined in an external trap. Our predictions are in qualitative agreement with previous experimental and theoretical results. We show in particular that our theory is capable of explaining the so-called anomalous behavior of the m=0 mode.
Energy Technology Data Exchange (ETDEWEB)
Dobaczewski, J.; Dudek, J. [Strasbourg-1 Univ., 67 (France). Centre de Recherches Nucleaires; Dobaczewski, J. [Warsaw Univ. (Poland)
1996-12-31
We describe the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the deformed Cartesian harmonic oscillator basis. The user has a possibility of choosing among various symmetries of the nuclear HF problem for rotating or non-rotating nuclei; they vary from the non-axial parity-invariant nuclear shapes, through those also breaking the intrinsic parity, towards the least-restrictive case corresponding to only one symmetry plane. The code provides a solution for a complete superdeformed rotational band in an A{approx}150 nucleus within one CPU hour of the CRAY C-90 supercomputer or within two-three CPU hours of a fast workstation. (authors). 22 refs.
Sato, Takeshi; Ishikawa, Kenichi L.
Time-dependent restricted and unrestricted Hartree-Fock (TD-RHF and TD-UHF) methods are comparatively assessed for the description of the electron dynamics in intense laser fields. These methods are applied to the one-dimensional H2 molecule exposed to an intense laser field, and compared to the results from the time-dependent Schrödinger (TDSE) equation. Around the equilibrium interatomic distance, where the initial RHF and UHF wavefunctions coincide, TD-UHF keeps an initial closed-shell, thus underestimates large amplitude electron motions. At a longer interatomic distance, where the UHF wavefunction differs from the RHF one, TD-UHF better reprodeces the TDSE result than TD-RHF does.
Ferrero, M.; Rérat, Michel; Orlando, R.; Dovesi, R.
2007-12-01
The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in CRYSTAL06, periodic ab initio computer code that uses a gaussian type basis set, in order to obtain the polarizability of crystalline systems (3D), slabs (2D), polymers (1D) and, as a limiting case, molecules (0D). The formulation is presented, together with applications referring to diamond, silicon and SiC. It turns out that, for a given hamiltonian and basis set, high numerical accuracy can be achieved at relatively low cost compared to the Finite Field perturbation method (FF), that uses a saw-tooth electric potential. Correctness of the CPHF results was tested with reference to FF calculations with CRYSTAL.
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.
DEFF Research Database (Denmark)
Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth
2002-01-01
A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained ...... with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank....
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.
Gu, Feng Long; Aoki, Yuriko; Bishop, David M.
2002-07-01
Crystal orbital coupled-perturbed Hartree-Fock static and dynamic (hyper)polarizabilities for polydiacetylene (PDA) and polybutatriene (PBT) are computed. Geometry effects have been investigated. The static CPHF/6-31G second-order hyperpolarizability of PBT is 67 times larger than that of PDA using the optimized geometries at the HF/6-31G level. However, this factor is reduced to 17 with the optimized geometries at the MP2/6-311G* level. One of the bond length alternations (BLA), the difference between the single and double bond lengths (S/D), of PDA is the most sensitive factor for the (hyper)polarizabilities. It has been shown from the calculations that a smaller S/D produces a larger polarizability and second-order hyperpolarizability of PDA. Unlike PDA, two different BLAs of PBT are competing to change the values of polarizability and second-order hyperpolarizability. The dynamic second-order hyperpolarizabilities have been checked with the general dispersion expression by fitting the results to a polynomial. Our theoretical results can also be compared with experiment and possible reasons for the discrepancies are addressed.
Regularity and approximability of electronic wave functions
Yserentant, Harry
2010-01-01
The electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wave functions, depend on 3N variables, with three spatial dimensions for each electron. Approximating these solutions is thus inordinately challenging, and it is generally believed that a reduction to simplified models, such as those of the Hartree-Fock method or density functional theory, is the only tenable approach. This book seeks to show readers that this conventional wisdom need not be ironclad: the regularity of the solutions, which increases with the number of electrons, the decay behavior of their mixed derivatives, and the antisymmetry enforced by the Pauli principle contribute properties that allow these functions to be approximated with an order of complexity which comes arbitrarily close to that for a system of one or two electrons. The text is accessible to a mathematical audience at the beginning graduate level as...
Directory of Open Access Journals (Sweden)
Y. Sajeev
2015-08-01
Full Text Available The equation-of-motion coupled cluster (EOMCC method based on the excited state Hartree-Fock (ESHF solutions is shown to be appropriate for computing the entire ground state potential energy curves of strongly correlated higher-order bonds. The new approach is best illustrated for the homolytic dissociation of higher-order bonds in molecules. The required multireference character of the true ground state wavefunction is introduced through the linear excitation operator of the EOMCC method. Even at the singles and doubles level of cluster excitation truncation, the nonparallelity error of the ground state potential energy curve from the ESHF based EOMCC method is small.
Scamps, Guillaume; Hashimoto, Yukio
2017-09-01
The transfer reaction between two nuclei in the superfluid phase is studied with the time-dependent Hartree-Fock-Bogoliubov (TDHFB) theory. To restore the symmetry of the relative gauge angle, a set of independent TDHFB trajectories is taken into account. Then, the transfer probability is computed using a triple projection method. This method is first tested to determine the transfer probabilities on a toy model and compared to the exact solution. It is then applied to the reactions 20O+20O and 14O+20O in a realistic framework with a Gogny interaction.
Spin-Excitation Mechanisms in Skyrme-Force Time-Dependent Hartree-Fock
Maruhn, J. A.; Reinhard, P. -G.; Stevenson, P. D.; Strayer, M. R.
2006-01-01
We investigate the role of odd-odd (with respect to time inversion) couplings in the Skyrme force on collisions of light nuclei, employing a fully three-dimensional numerical treatment without any symmetry restrictions and with modern Skyrme functionals. We demonstrate the necessity of these couplings to suppress spurious spin excitations owing to the spin-orbit force in free translational motion of a nucleus but show that in a collision situation there is a strong spin excitation even in spi...
He, Liming; Zhu, Yunxia; Zhang, Meng; Tu, Yaoquan
2011-11-01
We present a new second-order representation of the relativistic Hartree-Fock equation, which can be solved by the standard Hartree-Fock technique. An alternative reduction for the magnetic part of the Breit interaction is presented in an explicit expression. A corresponding program has been developed, which improves significantly the scaled linear mesh introduced by Herman and Skillman. The structures for a number of atoms and ions are calculated and the agreement of our results with those published is excellent. We evaluate the fine-structure intervals of nd(n = 3-40) Rydberg series for sodium. The inverted fine-structure splitting values are obtained directly as the differences of eigenvalues obtained from a self-consistent field procedure. Taking into account the Gaunt effect enables the accuracy of the calculation to be substantially improved. The complete treatments reproduce very well the inverted fine structures along the Rydberg series and the relative difference between the present results and the experiments does not exceed 4.4%.
Giesbertz, K.J.H.; Baerends, E.J.
2010-01-01
In the major independent particle models of electronic structure theory-Hartree-Fock, Kohn-Sham (KS), and natural orbital (NO) theories-occupations are constrained to 0 and 1 or to the interval [0,1]. We carry out a constrained optimization of the orbitals and occupation numbers with application of
Magnetic state of K0.8Fe1.6Se2 from a five-orbital Hubbard model in the Hartree-Fock approximation
Energy Technology Data Exchange (ETDEWEB)
Luo, Qinlong [ORNL; Nicholson, Andrew D [ORNL; Riera, J. A. [Universidad Nacional de Rosario; Yao, Dao-Xin [Sun Yat-Sen University, Guangzhou, China; Moreo, Adriana [ORNL; Dagotto, Elbio R [ORNL
2011-01-01
Motivated by the recent discovery of Fe-based superconductors close to an antiferromagnetic insulator in the experimental phase diagram, here the five-orbital Hubbard model (without lattice distortions) is studied using the real-space Hartree-Fock approximation, employing a 10 10 Fe cluster with Fe vacancies in a5 5 pattern. Varying the Hubbard and Hund couplings, and at electronic density n = 6.0, the phase diagram contains an insulating state with the same spin pattern as observed experimentally, involving 2 2 ferromagnetic plaquettes coupled with one another antiferromagnetically. The presence of local ferromagnetic tendencies is in qualitative agreement with Lanczos results for the three-orbital model also reported here. The magnetic moment 3 B /Fe is in good agreement with experiments. Several other phases are also stabilized in the phase diagram, in agreement with recent calculations using phenomenological models.
Martinez, Jean-Philippe
2017-11-01
The Hartree-Fock method, one of the first applications of the new quantum mechanics in the frame of the many-body problem, had been elaborated by Rayner Douglas Hartree in 1928 and Vladimir Fock in 1930. Promptly, the challenge of tedious computations was being discussed and it is well known that the application of the method benefited greatly from the development of computers from the mid-to-late 1950s. However, the years from 1930 to 1950 were by no means years of stagnation, as the method was the object of several considerations related to its mathematical formulation, possible extension, and conceptual understanding. Thus, with a focus on the respective attitudes of Hartree and Fock, in particular with respect to the concept of quantum exchange, the present work puts forward some mathematical and conceptual clarifications, which played an important role for a better understanding of the many-body problem in quantum mechanics.
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.
Bouazza, Safa; Palmeri, Patrick; Quinet, Pascal
2017-09-01
We present a semi-empirical determination of Mo II radiative parameters in a wide wavelength range 1716-8789 Å. Our fitting procedure to experimental oscillator strengths available in the literature permits us to provide reliable values for a large number of Mo II lines, predicting previously unmeasured oscillator strengths of lines involving 4d45p and 4d35s5p odd-parity configurations. The extracted transition radial integral values are compared with ab-initio calculations: on average they are 0.88 times the values obtained with the basic pseudo-relativistic Hartree Fock method and they agree well when core polarization effects are included. When making a survey of our present and previous studies and including also those given in the literature we observe as general trends a decreasing of transition radial integral values with filling nd shells of the same principal quantum numbers for ndk(n + 1)s → ndk(n + 1)p transitions.
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.
Maruyama, T.
2011-06-01
The relativistic Hartree approximation predicts a deep attractive potential for antinucleon, which largely reduces the threshold energies of the nucleon-antinucleon (N{bar N}) production. This effect has played an important role in explaining the quenching of the Gamow-Teller (GT) strength because the quenched strength in the particle-hole excitation is partially taken by the {N{bar N}} production. On the other hand antiproton experiments do not reveal a deep attractive potential for antinucleon. In this paper, we study the energy dependence of the nucleon self-energies in the relativistic Hartree-Fock (RHF) approximation in off-mass-shell states. Then, we demonstrate that the antinucleon appearing in low-energy observables is in the off-mass-shell energy region and its properties are quite different from those at the on-mass-shell state. Furthermore, we show that the quenched amount of the GT strength is taken by not only the N{bar N} production but also the meson production through the imaginary part of the nucleon self-energy in the RHF approximation.
Cheng, Lan; Stopkowicz, Stella; Gauss, Jürgen
2013-12-07
A perturbative approach to compute second-order spin-orbit (SO) corrections to a spin-free Dirac-Coulomb Hartree-Fock (SFDC-HF) calculation is suggested. The proposed scheme treats the difference between the DC and SFDC Hamiltonian as perturbation and exploits analytic second-derivative techniques. In addition, a cost-effective scheme for incorporating relativistic effects in high-accuracy calculations is suggested consisting of a SFDC coupled-cluster treatment augmented by perturbative SO corrections obtained at the HF level. Benchmark calculations for the hydrogen halides HX, X = F-At as well as the coinage-metal fluorides CuF, AgF, and AuF demonstrate the accuracy of the proposed perturbative treatment of SO effects on energies and electrical properties in comparison with the more rigorous full DC treatment. Furthermore, we present, as an application of our scheme, results for the electrical properties of AuF and XeAuF.
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.
Dahnovsky, Yuri
2007-07-07
Ab initio electron propagator methods are developed to study electronic properties of molecular systems with strong electron-electron and electron-phonon interactions. For the calculation of electron Green's functions we apply a canonical small polaron transformation that intrinsically contains strong electron-phonon effects. In the transformed Hamiltonian, the energy levels for the noninteracting particles are shifted down by the relaxation (solvation) energies. The Coulomb integrals are also renormalized by the electron-phonon interaction. For certain values of the electron-phonon coupling constants, the renormalized Coulomb integrals can be negative which implies the attraction between two electrons. Within the small polaron transformation we develop a diagrammatic technique for the calculation of electron Green's function in which the electron-phonon interaction is already included into the multiple phonon correlation functions. Since the decoupling of the phonon correlation functions is impossible, and therefore, a Wick's theorem for such correlation functions is invalid, there is no Dyson equation for the electron Green's function. To find the electron Green's function, we use different approximations. One of them is a link-cluster approximation that includes diagonal transitions for the renormalized zeroth Green's function. In the linked-cluster approach the Dyson equation is derived in the most general case, where the self-energy operator is an arbitrary functional (not only in the Hartree-Fock approximation). It is shown that even a Hartree-Fock electron (hole) is not a particle any longer. It is a quasiparticle with a finite lifetime that depends on energy of particle and hole states in different ways. As a consequence of this, a standard description of a Hartree-Fock approximation in terms of wave functions becomes inappropriate in this problem. To challenge the linked-cluster approximation we develop a different approach: a sequential propagation
Busch, Thilo; Esposti, Alessandra Degli; Werner, Hans-Joachim
1991-05-01
A method to calculate analytical energy gradients for multiconfiguration self-consistent field (MCSCF) wave functions with frozen core orbitals is presented. Since the core orbitals, which are taken from a closed shell SCF calculation, are not variationally optimized in the MCSCF procedure, it is necessary to determine their derivatives by solving a set of coupled perturbed Hartree-Fock (CPHF) equations. The technique is similar to the calculation of energy gradients for CI wave functions, but is complicated by the fact that the SCF and MCSCF orbitals are different. This makes it necessary to perform a transformation between the two orbital basis sets at an intermediate stage. The CPHF equations are solved by an iterative method, in which optionally part of the Hessian matrix can be constructed and inverted explicitly. Some applications of the method are presented. For the molecule P2S, optimized geometries for two isomers and a saddle point are compared for MCSCF wave functions with frozen and fully optimized core orbitals. It is demonstrated that in both cases virtually identical results are obtained and that the frozen-core approximation leads to significant savings in computer time. Some preliminary results are also reported for tetrasilabicyclo[1.1.0]butane, Si4H6.
Salah, Wa'el; Hassouneh, Ola
2017-04-01
We computed the energy levels, oscillator strengths f_{ij}, the radiative transition rates A_{ij}, the Landé g -factor, the magnetic dipole moment and the electric quadrupole hyperfine constants of the intermediate Rydberg series ns [k]J ( 4 ≤ n ≤ 6), nd [k]J (3 ≤ n ≤ 4), np [k]J (4 ≤ n ≤ 5) relative to the ground state 3p6 1S0 for neutral argon atom spectra. The values are obtained in the framework of the multiconfiguration Dirac-Hartree-Fock (MCDHF) approach. In this approach, Breit interaction, leading quantum electrodynamics (QED) effects and self-energy correction are taken into account. Moreover, these spectroscopic parameters have been calculated for many levels belonging to the configuration 3p54s, 3p55s, 3p56s, 3p53d, 3p54d, 3p54p, 3p55p as well as for transitions between levels 3p54s-3p54p, 3p54p-3p53d, 3p54p-3p55s, 3p55s-3p55p and 3p55p-3p56s. The large majority of the lines from the 4p-5s and 4p-3d, 5s-5p and 5p-6s transition arrays have been observed and the calculations are consistent with the J -file-sum rule. The obtained theoretical values are compared with previous experimental and theoretical data available in the literature. An overall satisfactory agreement is noticed allowing assessing the reliability of our data.
Dyall, Kenneth G.
1992-01-01
Relativistic corrections to a number of properties of the Group IV hydrides are calculated using the Dirac-Hartree-Fock method. The use of first-order perturbation theory is sufficient to obtain relativistic corrections for Ge, but the effects of spin-orbit interaction and other higher-order effects begin to show for Sn and become important for Pb. The energy of the reaction XH4 yields XH2 + H2 (X = Si, Ge, Sn, and Pb) is also calculated. The results are compared with relativistic effective core potential calculations, first-order perturbation theory calculations, and limited experimental data.
Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals
Xu, Xiao; Holzwarth, N. A. W.
2012-02-01
The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.
Energy Technology Data Exchange (ETDEWEB)
McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: jmc61@cam.ac.uk [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)
2015-05-21
The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.
How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species.
Huang, Wei; Xing, Deng-Hui; Lu, Jun-Bo; Long, Bo; Schwarz, W H Eugen; Li, Jun
2016-04-12
A thorough theoretical study of the relative energies of various molecular Fe·4O isomers with different oxidation states of both Fe and O atoms is presented, comparing simple Hartree-Fock through many Kohn-Sham approximations up to extended coupled cluster and DMRG multiconfiguration benchmark methods. The ground state of Fe·4O is a singlet, hexavalent iron(VI) complex (1)C2v-[Fe(VI)O2](2+)(O2)(2-), with isomers of oxidation states Fe(II), Fe(III), Fe(IV), Fe(V), and Fe(VIII) all lying slightly higher within the range of 1 eV. The disputed existence of oxidation state Fe(VIII) is discussed for isolated FeO4 molecules. Density functional theory (DFT) at various DF approximation (DFA) levels of local and gradient approaches, Hartree-Fock exchange and meta hybrids, range dependent, DFT-D and DFT+U models do not perform better for the relative stabilities of the geometric and electronic Fe·4O isomers than within 1-5 eV. The Fe·4O isomeric species are an excellent testing and validation ground for the development of density functional and wave function methods for strongly correlated multireference states, which do not seem to always follow chemical intuition.
Energy Technology Data Exchange (ETDEWEB)
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.
Mackrodt, W. C.
1999-02-01
First principles periodic Hartree-Fock calculations are reported for the P4 2/ mnm(rutile), I4 1/ amd(anatase), Pbca(brookite), Pnma(ramsdellite), Pcbn(colombite), Fdoverline3m(spinel), and Imma(orthorhombic) polymorphs of TiO 2, from which the predicted order of stability is The calculated difference in energy between the rutile and anatase structures is 0.02-0.06 eV, in good agreement with a recent local density approximation (LDA) estimate of 0.033 eV and an experiment enthalpy difference of 0.05 eV. The corresponding Hartree-Fock and LDA differences for the brookite structure are 0.06 and 0.058 eV, respectively. The calculated volumes, which are based on isotropic volume-optimized Hartree-Fock energies, are also in good agreement with recent LDA calculations and with experiment. Spin-unrestricted calculations are reported for the Fmoverline3m, Imma, Pnma, and P4 2/ mmmof LiTiO 2, where the stability is in the order The only reported phase for LiTiO 2is Fmoverline3m, for which the calculated volume is in good agreement with experiment. From the relative stabilities of TiO 2and LiTiO 2, the relative lithium insertion potentials corresponding to TiO 2 → LiTiO 2are deduced, with a maximum variation of 1.6 eV for the different polymorphic routes. The maximum voltage predicted is that for the Immaroute which is ˜1 eV larger than that for Pnma. Direct comparisons with the calculated energy for C2/ mLi 0.5MnO 2 → LiMnO 2lead to an estimate of the voltage for ImmaTiO 2 → LiTiO 2of ˜1.3 eV, which is ˜2.5 eV anodicto the Mn system. The corresponding values for the Pnmapolymorphic route are ˜3 and ˜3.5 eV, respectively. Mulliken population analyses indicate that lithium is completely ionized in LiTiO 2and that the charge transfer is predominantly to the oxygen sublattice. There is a rehybridization of the titanium valence orbitals leading to a slight increase in the 3 dpopulation and strong localization of spin density at the titanium sites with local moments of
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......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...
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 struc......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...
Two-state model based on the block-localized wave function method
Mo, Yirong
2007-06-01
The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π →π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40-0.5eV).
Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.
Levine, Daniel S; Head-Gordon, Martin
2017-11-28
An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn-Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across nonpolar, polar, ionic, and charge-shift bonds. The effect of electron correlation is assessed by comparison with Hartree-Fock results. Substituent effects are illustrated by comparing the C-C bond in ethane against that in bis(diamantane), and dispersion stabilization in the latter is quantified. Finally, three metal-metal bonds in experimentally characterized compounds are examined: a [Formula: see text]-[Formula: see text] dimer, the [Formula: see text]-[Formula: see text] bond in dizincocene, and the Mn-Mn bond in dimanganese decacarbonyl.
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).
Fission properties of the Barcelona-Catania-Paris energy density functional
Energy Technology Data Exchange (ETDEWEB)
Robledo, L M [Dep. Fisica Teorica (Modulo 15), Universidad Autonoma de Madrid, E-28049 Madrid (Spain); Baldo, M [Instituto Nazionale di Fisica Nucleare, Sezione di Catania, Via Santa Sofia 64, I-95123 Catania (Italy); Schuck, P [Institut de Physique Nucleaire, CNRS, UMR8608, F-91406 Orsay (France); Vinas, X, E-mail: luis.robledo@uam.es [Departament d' Estructura i Constituents de la Materia and Institut de Ciencies del Cosmos, Facultat de Fisica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona (Spain)
2011-09-16
Fission properties of the Barcelona-Catania-Paris (BCP) energy density functional are explored by performing constrained mean field Hartree-Fock-Bogoliubov (HFB) calculations along the fission path. These calculations provide us with the quantities required to estimate the spontaneous fission half lives and fragment mass distribution. The results obtained are compared to experimental data and other calculations.
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
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....
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.
Renormalization of Long Wavelength Spin Waves in the 2d Ferromagnet Rb2CrCl4
DEFF Research Database (Denmark)
Lindgård, Per-Anker; Als-Nielsen, Jens Aage; Hutchings, M. T.
1980-01-01
Rb2CrCl4 is a nearly 2d-ferromagnetic, optically transparent insulator isomorphous with K2CuF4. High resolution neutron scattering data for temperatures below Tc = 52.4 K of the low energy long wavelength spin waves are presented and a Hartree-Fock analysis yields Hamiltonian parameters and accou......Rb2CrCl4 is a nearly 2d-ferromagnetic, optically transparent insulator isomorphous with K2CuF4. High resolution neutron scattering data for temperatures below Tc = 52.4 K of the low energy long wavelength spin waves are presented and a Hartree-Fock analysis yields Hamiltonian parameters...... and accounts for the renormalization. No evidence of a Bose condensate is found. A spin canting angle θ ≈ 2° is predicted....
Liu, Ru-Fen; Franzese, Christina A; Malek, Ryan; Żuchowski, Piotr S; Ángyán, János G; Szczȩśniak, Małgorzata M; Chałasiński, Grzegorz
2011-08-09
The aurophilic interaction is examined in three model systems Au2((3)Σg(+)), (AuH)2, and (HAuPH3)2 which contain interactions of pairs of the Au centers in the oxidation state (I). Several methods are employed ranging from wave function theory-based (WFT) approaches to symmetry-adapted perturbation theory (SAPT) and range-separated hybrid (RSH) density functional theory (DFT) methods. The most promising and accurate approach consists of a combination of the DFT and WFT approaches in the RSH framework. In this combination the short-range DFT handles the slow convergence of the correlation cusp, whereas the long-range WFT is best suited for the long-range correlation. Of the three tested RSH DFT methods, the one which uses a short-range exchange functional based on the Ernzerhof-Perdew exchange hole model with a range-separation parameter of 0.4 bohr(-1) seems to be the best candidate for treatment of gold. In combination with the long-range coupled cluster singles, doubles, and noniterative triples [CCSD(T)] treatment it places the strength of aurophilic bonding in (HAuPH3)2 at 5.7 kcal/mol at R = 3.09 Å. This value is somewhat larger than our best purely WFT result based on CCSD(T), 4.95 kcal/mol (R = 3.1 Å), and considerably smaller than the Hartree-Fock+dispersion value of 7.4 kcal/mol (R = 2.9 Å). The 5.7 kcal/mol estimate fits reasonably well within the prediction of the empirical relationship proposed by Schwerdtfeger et al. (J. Am. Chem. Soc.1998, 120, 6587). A direct computation of dispersion energy, including exchange corrections, results in values of ca. -9 kcal/mol for Au2((3)Σg(+)) and (AuH)2 and -13 kcal/mol for (HAuPH3)2 at the distance of a typical aurophilic bond, R = 3.0 Å.
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.
Reflection-asymmetric nuclear deformations within the Density Functional Theory
Olsen, E; Erler, J; Nazarewicz, W.; Stoitsov, M.
2013-01-01
Within the nuclear density functional theory (DFT) we study the effect of reflection-asymmetric shapes on ground-state binding energies and binding energy differences. To this end, we developed the new DFT solver AxialHFB that uses an approximate second-order gradient to solve the Hartree-Fock-Bogoliubov equations of superconducting DFT with the quasi-local Skyrme energy density functionals. Illustrative calculations are carried out for even-even isotopes of radium and thorium.
Flammer, Carson
2005-01-01
Intended to facilitate the use and calculation of spheroidal wave functions, this applications-oriented text features a detailed and unified account of the properties of these functions. Addressed to applied mathematicians, mathematical physicists, and mathematical engineers, it presents tables that provide a convenient means for handling wave problems in spheroidal coordinates.Topics include separation of the scalar wave equation in spheroidal coordinates, angle and radial functions, integral representations and relations, and expansions in spherical Bessel function products. Additional subje
Octupole deformation properties of the Barcelona-Catania-Paris energy density functionals
Robledo, L. M.; Baldo, M.; Schuck, P.; Viñas, X.
2010-01-01
We discuss the octupole deformation properties of the recently proposed Barcelona-Catania-Paris (BCP) energy density functionals for two sets of isotopes, those of radium and barium, where it is believed that octupole deformation plays a role in the description of the ground state. The analysis is carried out in the mean field framework (Hartree- Fock- Bogoliubov approximation) by using the axially symmetric octupole moment as a constraint. The main ingredients entering the octupole collectiv...
El-Aouad, N; Dudek, J; Li, X; Luo, W D; Molique, H; Bouguettoucha, A; Byrski, T; Beck, F A; Curien, D; Duchêne, G; Finck, C; Kharraja, B
2000-01-01
Structure of eight experimentally known superdeformed bands in the nucleus sup 1 sup 5 sup 1 Tb is analyzed using the results of the Hartree-Fock and Woods-Saxon cranking approaches. It is demonstrated that far going detailed similarities between the two approaches exist and predictions related to the structure of rotational bands calculated within the two models are nearly parallel. An interpretation scenario for the structure of the superdeformed bands is presented and predictions related to the exit spins are made. Small but systematic discrepancies between experiment and theory, analyzed in terms of the dynamical moments, J sup ( sup 2 sup ) , are shown to exist. These discrepancies can be parametrized in terms of a scaling factor f, such that modifications J sup ( sup 1 sup ) sup , sup ( sup 2 sup )->fJ sup ( sup 1 sup ) sup , sup ( sup 2 sup ) together with the implied scaling of the frequencies omega->f sup - sup 1 omega, correspond systematically better with the experimental data (f approx =0.9) for b...
Correlation functions for three-dimensional quantum dots from Diffusion Monte Carlo simulations
Vincent, Jordan; Wilkens, Tim; Martin, Richard
2002-03-01
We report diffusion Monte Carlo (DMC) simulations of interacting electrons in spherical and cylindrical quasi-2D quantum dots [1] to determine the low energy spin states and to search for transitions to "Wigner molecule" or "spin wave" type states that are the analogue of the Wigner crystal that occurs in the low density homogeneous gas [2] or an anitferromagnet. All calculations are performed at zero magnetic field. Our fixed-node DMC uses trial wavefunction of the Slater-Jastrow type, with orbitals obtained from density functional theory calculations using the LDA or the KLI approximation to exact exchange (which is very close to Hartree-Fock). Since such mean-field calculations lead to broken symmetry solutions, we use multiple determinant trial functions that properly restore the symmetry. Simulations of the density profile and correlation functions in the correlated system show that formation of Wigner molecule or spin wave type correlations are significantly reduced from those inferred from the mean field solutions. The effect of including the thrid dimension in the simulations of the quasi-2D systems is elucidated by comparing with analogous DMC calculations of Pederiva, Umrigar and Lipparini [3] for the same area density and 2D confining potential. [1] See, for example R. C. Ashoori, Nature 379, 413 (1996). [2] B. Tanatar and D. M. Ceperley, Phys. Rev. B 39, 5005 (1989). [3] F. Pederiva, C. J. Umrigar, and E. Lipparini, Phys. Rev. B 62, 8120 (2000).
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.
Semiclassical multicomponent wave function
Mostovoy, M.V.
1994-01-01
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
Extended screened exchange functional derived from transcorrelated density functional theory
Umezawa, Naoto
2017-09-01
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, HTC, is introduced by a similarity transformation of a many-body Hamiltonian, H , with respect to a complex function F: HTC=1/F H F . It is proved that an expectation value of HTC for a normalized single Slater determinant, Dn, corresponds to the total energy: E [n ] = ⟨Ψn|H |Ψn ⟩ /⟨Ψn|Ψn ⟩ = ⟨Dn|HTC|Dn ⟩ under the two assumptions: (1) The electron density n (r ) associated with a trial wave function Ψn = DnF is v -representable and (2) Ψn and Dn give rise to the same electron density n (r ). 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.
DEFF Research Database (Denmark)
Hutchings, M T; Als-Nielsen, Jens Aage; Lindgård, Per-Anker
1981-01-01
The long-wavelength spin waves in Rb2CrCl4, a nearly two-dimensional ferromagnet, have been investigated at several temperatures below Tc=52.4K using neutron inelastic scattering techniques. The data have been analysed in terms of a Hartree-Fock theory using matching-matrix elements to give...... correctly the effects of anisotropy. Values for the parameters in the spin Hamiltonian have been found, and the theory accounts well for the energy renormalisation of the spin waves and for the transition temperature and variation of magnetic moment with temperature. Due to weak uniaxial anisotropy terms...
Directory of Open Access Journals (Sweden)
D. H. Galván
2015-01-01
Full Text Available Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and electronic properties of the cubic oxide δ-Bi2O3 phase, which is considered as one of the most promising materials in a variety of applications including fuel cells, sensors, and catalysts. Three different density functionals were used in our calculations, LDA, the GGA scheme in the parametrization of Perdew, Burke, and Ernzerhof (PBE96, and the hybrid scheme of Perdew-Wang B3PW91. The examined properties include lattice parameter, band structure and density of states, and charge density profiles. For this modification the three functionals reveal the characteristics of a metal and the existence of minigaps at high symmetry points of the band structure when spin-orbit coupling is taken into account. Density of states exhibits hybridization of Bi 6s and O 2p orbitals and the calculated charge density profiles exhibit the ionic character in the chemical bonding of this compound. The B3PW91 hybrid functional provided a better agreement with the experimental result for the lattice parameter, revealing the importance of Hartree-Fock exchange in this compound.
Ramkumaar, G. R.; Srinivasan, S.; Bhoopathy, T. J.; Gunasekaran, S.
2012-12-01
The solid phase FT-IR and FT-Raman spectra of zidovudine (AZT) were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of zidovudine were obtained by the Restricted Hartree-Fock (RHF) density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The harmonic vibrational frequencies for zidovudine were calculated and the scaled values have been compared with experimental values of FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The harmonic vibrational wave numbers and intensities of vibrational bands of zidovudine with its cation and anion were calculated and compared with the neutral AZT. The DFT calculated HOMO and LUMO energies shows that charge transfer occurs within the molecule. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in AZT.
Qin, Mingpu; Shi, Hao; Zhang, Shiwei
2017-08-01
Optical lattice experiments with ultracold fermion atoms and quantum gas microscopy have recently realized direct measurements of magnetic correlations at the site-resolved level. We calculate the short-range spin-correlation functions in the ground state of the two-dimensional repulsive Hubbard model with the auxiliary-field quantum Monte Carlo (AFQMC) method. The results are numerically exact at half filling where the fermion sign problem is absent. Away from half filling, we employ the constrained path AFQMC approach to eliminate the exponential computational scaling from the sign problem. The constraint employs unrestricted Hartree-Fock trial wave functions with an effective interaction strength U , which is optimized self-consistently within AFQMC. Large supercells are studied, with twist averaged boundary conditions as needed, to reach the thermodynamic limit. We find that the nearest-neighbor spin correlation always increases with the interaction strength U , contrary to the finite-temperature behavior where a maximum is reached at a finite U value. We also observe a change of sign in the next-nearest-neighbor spin correlation with increasing density, which is a consequence of the buildup of the long-range antiferromagnetic correlation. We expect the results presented in this paper to serve as a benchmark as lower temperatures are reached in ultracold atom experiments.
Shen, Xiaozhi; Liu, Juan; Zhou, Fuyang
2016-10-01
Wavefunctions were determined using the multi-configuration Dirac-Hartree-Fock method. The core-core, core-valence, valence correlation, Breit interaction and quantum electrodynamics effects, as well as some higher-order correlation effects, were considered to obtain accurate wavelengths (λ), oscillator strengths (gf) and transition rates (A) of 2s22p2 - 2s2p3, 2s2p3 - 2s22pnl (n ≥ 3) and 2s2p3 - 2s2p23s E1 transitions. The branching ratio of 2s2p3 5S^o_2 (namely Aλ2143.45/Aλ2139.68) based on the latest calculation of 2.462 ± 0.119 is recommended for the determination of a nebula's electron temperature and electron density. The largest calculated gf value of 2s2p3 - 2s22p4p is λ630.65, differing from that of λ1060.2 (i.e. 2s2p3 3P^o_2 - 2s22p4p 3S1) that was observed with the largest intensities in the Orion Nebula spectrum. In addition, the energy levels and the splittings of 2s2p3, the extremely difficult calculations of the rates of two-electron one-photon transitions as well as those of the very small intercombination A of 2s2p3 5S^o_2 were studied in detail. Because of the weak spin-orbit interaction, accurately calculating the levels 3P^o_{1,2,0} (or 3D^o_{3,2,1}) and their transition matrix elements is very sensitive to relativistic and electron correlation effects. A special case for this is when the transition operators synchronously applied to wavefunctions with regard to 2s2p3 3Po and 2s22pnl (n = 4) become extremely sensitive to some higher-order correlation effects.
Integral processing in beyond-Hartree-Fock calculations
Taylor, P. R.
1986-01-01
The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.
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...... 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...... with respect to the field, are tabulated. Our results, which are exact in the weak-field limit for H2+ and, in addition, under the Hartree-Fock approximation for the diatomics, are compared with results from the recent literature....
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....
Fedorov, Dmitri G; Kitaura, Kazuo
2018-02-15
Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO) method is extended to treat density functional theory (DFT) and density-functional tight-binding (DFTB). Fluctuations of energy contributions are obtained from molecular dynamics simulations. Interactions at the DFT and DFTB levels are compared to the values obtained with Hartree-Fock, second-order Møller-Plesset (MP2), and coupled cluster methods. Hydrogen bonding in water clusters is analyzed. 200 ps NVT molecular dynamics simulations are performed with FMO for two ligands bound to the Trp-cage miniprotein (PDB 1L2Y ); the fluctuations of fragment energies and interactions are analyzed.
Comparative studies of density-functional approximations for light atoms in strong magnetic fields
Zhu, Wuming; Zhang, Liang; Trickey, S. B.
2014-08-01
For a wide range of magnetic fields, 0≤B≤2000 a.u., we present a systematic comparative study of the performance of different types of density-functional approximations in light atoms (2≤Z≤6). Local, generalized-gradient approximation (GGA; semilocal), and meta-GGA ground-state exchange-correlation (xc) functionals are compared on an equal footing with exact-exchange, Hartree-Fock (HF), and current-density-functional-theory (CDFT) approximations. Comparison also is made with published quantum Monte Carlo data. Though all approximations give qualitatively reasonable results, the exchange energies from local and GGA functionals are too negative for large B. Results from the Perdew-Burke-Ernzerhof ground-state GGA and Tao-Perdew-Staroverov-Scuseria (TPSS) ground-state meta-GGA functionals are very close. Because of confinement, self-interaction error in such functionals is more severe at large B than at B =0, hence self-interaction correction is crucial. Exact exchange combined with the TPSS correlation functional results in a self-interaction-free (xc) functional, from which we obtain atomic energies of comparable accuracy to those from correlated wave-function methods. Specifically for the B and C atoms, we provide beyond-HF energies in a wide range of B fields. Fully self-consistent CDFT calculations were done with the Vignale-Rasolt-Geldart (VRG) functional in conjunction with the PW92 xc functional. Current effects turn out to be small, and the vorticity variable in the VRG functional diverges in some low-density regions. This part of the study suggests that nonlocal, self-interaction-free functionals may be better than local approximations as a starting point for CDFT functional construction and that some basic variable other than the vorticity could be helpful in making CDFT calculations practical.
Compton profiles and band structure calculations of IV-VI layered compounds GeS and GeSe
Rathor, A.; Sharma, V.; Heda, N. L.; Sharma, Y.; Ahuja, B. L.
2008-04-01
First ever isotropic experimental Compton profiles of GeS and GeSe are presented. Moreover, we present Compton profiles, energy bands and density of states (DOS) using Hartree-Fock, density functional and pseudopotential schemes. It is seen that the Hartree-Fock and density functional theories show a reasonable agreement with the experiment. The equal-valence-electron-density profiles show that GeS is more ionic than GeSe. We have also reported energy bands and DOS using full potential linearized augmented plane-wave method.
Electronic Green's functions in a T-shaped multi-quantum dot system
Tifrea, I.; Pal, G.; Crisan, M.
2011-01-01
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\\em finite} intradot on-site Coulomb interaction in all component dots as well as for the interdot electron tunneling between adjacent quantum dots. Our results are obtained within and beyond the Hartree-Fock approximation and provide a path to evaluate all the ...
Lienert, Matthias; Petrat, Sören; Tumulka, Roderich
2017-08-01
In non-relativistic quantum mechanics of N particles in three spatial dimensions, the wave function ψ( q 1, …, q N , t) is a function of 3N position coordinates and one time coordinate. It is an obvious idea that in a relativistic setting, such functions should be replaced by ϕ((t 1, q 1), …, (tN, q N )), a function of N space-time points called a multi-time wave function because it involves N time variables. Its evolution is determined by N Schrödinger equations, one for each time variable; to ensure that simultaneous solutions to these N equations exist, the N Hamiltonians need to satisfy a consistency condition. This condition is automatically satisfied for non-interacting particles, but it is not obvious how to set up consistent multi-time equations with interaction. For example, interaction potentials (such as the Coulomb potential) make the equations inconsistent, except in very special cases. However, there have been recent successes in setting up consistent multi-time equations involving interaction, in two ways: either involving zero-range (δ potential) interaction or involving particle creation and annihilation. The latter equations provide a multi-time formulation of a quantum field theory. The wave function in these equations is a multi-time Fock function, i.e., a family of functions consisting of, for every n = 0, 1, 2, …, an n-particle wave function with n time variables. These wave functions are related to the Tomonaga-Schwinger approach and to quantum field operators, but, as we point out, they have several advantages.
DEFF Research Database (Denmark)
Eriksen, Janus J.; Sauer, Stephan P. A.; Mikkelsen, Kurt Valentin
2012-01-01
We investigate the effect of including a dynamic reaction field at the lowest possible ab inito wave function level of theory, namely the Hartree-Fock (HF) Self-Consistent Field (SCF) level within the Polarizable Embedding (PE) formalism. We formulate HF based PE within the linear response theory...
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.
Choosing a density functional for static molecular polarizabilities
Wu, Taozhe; Thakkar, Ajit J
2015-01-01
Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur, chlorine, and bromine atoms. They range in size from triatomics to 14 atoms. The Hartree-Fock and 2nd-order M{\\o}ller-Plesset methods and 34 density functionals, including local functionals, global hybrid functionals, and range-separated functionals of the long-range-corrected and screened-exchange varieties, are tested against this data set. On the basis of the test results, detailed recommendations are made for selecting density functionals for polarizability computations on relatively small organic molecules.
Stretched hydrogen molecule from a constrained-search density-functional perspective
Energy Technology Data Exchange (ETDEWEB)
Valone, Steven M [Los Alamos National Laboratory; Levy, Mel [DIKE UNIV.
2009-01-01
Constrained-search density functional theory gives valuable insights into the fundamentals of density functional theory. It provides exact results and bounds on the ground- and excited-state density functionals. An important advantage of the theory is that it gives guidance in the construction of functionals. Here they engage constrained search theory to explore issues associated with the functional behavior of 'stretched bonds' in molecular hydrogen. A constrained search is performed with familiar valence bond wavefunctions ordinarily used to describe molecular hydrogen. The effective, one-electron hamiltonian is computed and compared to the corresponding uncorrelated, Hartree-Fock effective hamiltonian. Analysis of the functional suggests the need to construct different functionals for the same density and to allow a competition among these functions. As a result the correlation energy functional is composed explicitly of energy gaps from the different functionals.
Izumi, FURUOYA; Department of Physics, Hosei University
1982-01-01
The effect of the intermediate structure, the doorway state, on the overall aspect of the p-wave strength function plotted with respect to mass number is investigated. Our qualitative method is analogous to that used by Block and Feshbach in their investigation on the s-wave strength function. It is shown that low values in the p-wave strength function near A=50 and A=160 can be explained by our theory. In particular it is found that the change of the number of doorway states contributing to ...
Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation
Energy Technology Data Exchange (ETDEWEB)
Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)
2015-01-21
We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.
Self-Consistent Green Function Method in Nuclear Matter
Directory of Open Access Journals (Sweden)
Khaled S. A. Hassaneen
2013-01-01
Full Text Available Symmetric nuclear matter is studied within the Brueckner-Hartree-Fock (BHF approach and is extending to the self-consistent Green’s function (SCGF approach. Both approximations are based on realistic nucleon-nucleon interaction; that is, CD-Bonn potential is chosen. The single-particle energy and the equation of state (EOS are studied. The Fermi energy at the saturation point fulfills the Hugenholtz-Van Hove theorem. In comparison to the BHF approach, the binding energy is reduced and the EOS is stiffer. Both the SCGF and BHF approaches do not reproduce the correct saturation point. A simple contact interaction should be added to SCGF and BHF approaches to reproduce the empirical saturation point.
Study of spontaneous fission lifetimes using nuclear density functional theory
Directory of Open Access Journals (Sweden)
Sadhukhan Jhilam
2013-12-01
Full Text Available The spontaneous fission lifetimes have been studied microscopically by minimizing the collective action integral in a two-dimensional collective space of quadrupole moments (Q20, Q22 representing elongation and triaxiality. The microscopic collective potential and inertia tensor are obtained by solving the self-consistent Hartree-Fock-Bogoliubov (HFB equations with the Skyrme energy density functional and mixed pairing interaction. The mass tensor is computed within the perturbative Adiabatic Time-Dependent HFB (ATDHFB approach in the cranking approximation. The dynamic fission trajectories have been obtained by minimizing the collective action using two different numerical techniques. The values of spontaneous fission lifetimes obtained in this way are compared with the static results.
Periodic Density Functional Theory Solver using Multiresolution Analysis with MADNESS
Harrison, Robert; Thornton, William
2011-03-01
We describe the first implementation of the all-electron Kohn-Sham density functional periodic solver (DFT) using multi-wavelets and fast integral equations using MADNESS (multiresolution adaptive numerical environment for scientific simulation; http://code.google.com/p/m-a-d-n-e-s-s). The multiresolution nature of a multi-wavelet basis allows for fast computation with guaranteed precision. By reformulating the Kohn-Sham eigenvalue equation into the Lippmann-Schwinger equation, we can avoid using the derivative operator which allows better control of overall precision for the all-electron problem. Other highlights include the development of periodic integral operators with low-rank separation, an adaptable model potential for nuclear potential, and an implementation for Hartree Fock exchange. This work was supported by NSF project OCI-0904972 and made use of resources at the Center for Computational Sciences at Oak Ridge National Laboratory under contract DE-AC05-00OR22725.
Density Functional Theory using Multiresolution Analysis with MADNESS
Thornton, Scott; Harrison, Robert
2012-02-01
We describe the first implementation of the all-electron Kohn-Sham density functional periodic solver (DFT) using multi-wavelets and fast integral equations using MADNESS (multiresolution adaptive numerical environment for scientific simulation; http://code.google.com/p/m-a-d-n-e-s-s). The multiresolution nature of a multi-wavelet basis allows for fast computation with guaranteed precision. By reformulating the Kohn-Sham eigenvalue equation into the Lippmann-Schwinger equation, we can avoid using the derivative operator which allows better control of overall precision for the all-electron problem. Other highlights include the development of periodic integral operators with low-rank separation, an adaptable model potential for the nuclear potential, and an implementation for Hartree-Fock exchange.
Geometric entanglement in the Laughlin wave function
Zhang, Jiang-Min; Liu, Yu
2017-08-01
We study numerically the geometric entanglement in the Laughlin wave function, which is of great importance in condensed matter physics. The Slater determinant having the largest overlap with the Laughlin wave function is constructed by an iterative algorithm. The logarithm of the overlap, which is a geometric quantity, is then taken as a geometric measure of entanglement. It is found that the geometric entanglement is a linear function of the number of electrons to a good extent. This is especially the case for the lowest Laughlin wave function, namely the one with filling factor of 1/3. Surprisingly, the linear behavior extends well down to the smallest possible value of the electron number, namely, N = 2. The constant term does not agree with the expected topological entropy. In view of previous works, our result indicates that the relation between geometric entanglement and topological entropy is very subtle.
Importance of local exact exchange potential in hybrid functionals for accurate excited states
Kim, Jaewook; Hwang, Sang-Yeon; Ryu, Seongok; Choi, Sunghwan; Kim, Woo Youn
2016-01-01
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective potential (OEP) method and compare its distinct features with conventional nonlocal ones from the Hartree-Fock (HF) exchange operator. Both are formally exact for ground states and thus show similar accuracy for atomization energies and reaction barrier heights. For excited states, the local version yields virtual orbitals with N-electron character, while those of the nonlocal version have mixed characters between N- and (N+1)-electron orbitals. As a result, the orbital energy gaps from the former well approximate excitation energies with a small mean absolute error (MAE = 0.40 eV) for the Caricato benchmark set. The correction from time-dependent density functional theory with a simple local density approximation kernel further improves its accuracy by incorporating multi-config...
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.
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.
GAUSSIAN 76: an ab initio molecular orbital program
Energy Technology Data Exchange (ETDEWEB)
Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.
1978-06-01
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.
GAUSSIAN 76: An ab initio Molecular Orbital Program
Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.
1978-01-01
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.
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.
The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?
Wykes, M.; Pérez-Jiménez, A. J.; Adamo, C.; Sancho-García, J. C.
2015-06-01
We have systematically analyzed the performance of some representative double-hybrid density functionals (including PBE0-DH, PBE-QIDH, PBE0-2, XYG3, XYGJ-OS, and xDH-PBE0) for a recently introduced database of diene isomerization energies. Double-hybrid models outperform their corresponding hybrid forms (for example, PBE0-DH, PBE0-2, and PBE-QIDH are more accurate than PBE0) and the XYG3, XYGJ-OS, and xDH-PBE0 functionals perform excellently, providing root mean square deviation values within "calibration accuracy." XYGJ-OS and xDH-PBE0 also rival the best performing post-Hartree-Fock methods at a substantially lower cost.
Multifractal wave functions of simple quantum maps.
Martin, John; García-Mata, Ignacio; Giraud, Olivier; Georgeot, Bertrand
2010-10-01
We study numerically multifractal properties of two models of one-dimensional quantum maps: a map with pseudointegrable dynamics and intermediate spectral statistics and a map with an Anderson-like transition recently implemented with cold atoms. Using extensive numerical simulations, we compute the multifractal exponents of quantum wave functions and study their properties, with the help of two different numerical methods used for classical multifractal systems (box-counting and wavelet methods). We compare the results of the two methods over a wide range of values. We show that the wave functions of the Anderson map display a multifractal behavior similar to eigenfunctions of the three-dimensional Anderson transition but of a weaker type. Wave functions of the intermediate map share some common properties with eigenfunctions at the Anderson transition (two sets of multifractal exponents, with similar asymptotic behavior), but other properties are markedly different (large linear regime for multifractal exponents even for strong multifractality, different distributions of moments of wave functions, and absence of symmetry of the exponents). Our results thus indicate that the intermediate map presents original properties, different from certain characteristics of the Anderson transition derived from the nonlinear sigma model. We also discuss the importance of finite-size effects.
Ohnishi, Yu-Ya; Ten-No, Seiichiro
2016-10-15
Explicitly correlated second-order Green's function (GF2-F12) is presented and applied to polycyclic aromatic hydrocarbons (PAHs), oligothiophene, and porphyrins. GF2 suffers from slow convergence of orbital expansions as in the ordinary post Hartree-Fock methods in ab initio theory, albeit the method is capable of providing quantitatively accurate ionization energies (IE) near the complete basis set limit. This feature is significantly mitigated by introducing F12 terms of explicitly correlated electronic structure theory. It is demonstrated that GF2-F12 presents accurate IE with augmented triple-zeta quality of basis sets. The errors from experimental results are typically less than 0.15 eV for PAHs. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.
Electronic Structure of Matter Wave Functions and Density Functionals.
Kohn, W
1999-01-01
Since the 1920's Schroedinger wave functions have been the principal theoretical concept for understanding and computing the electronic structure of matter. More recently, Density Functional Theory (DFT), couched in terms of the electronic density distribution, n(r), has provided a new perspective and new computational possibilities, especially for systems consisting of very many (up to ~1000) atoms. In this talk some fundamental limitations of wave function methods for very-many-atom-systems will be discussed. The DFT approach will be explained together with some physical/chemical applications and a discussion of its strenghts and weaknesses.
Time-dependent geminal method applied to laser-driven beryllium
Lötstedt, Erik; Kato, Tsuyoshi; Yamanouchi, Kaoru
2018-01-01
We introduce the time-dependent geminal method, in which the total wave function is written as an antisymmetrized product of time-dependent geminals. A geminal is a two-electron orbital depending on the coordinates of two electrons, and each geminal is expanded as a sum of products of time-dependent one-electron orbitals. The equation of motion for the geminal coefficients similar to the time-dependent Hartree-Fock equation is derived. The evaluation of the largest eigenvalues of the second-order reduced density matrix is proposed as a way to measure the extent of the intergeminal correlation in a time-dependent wave function. Using the time-dependent geminal method, we simulate the evolution of the time-dependent wave function of a beryllium atom exposed to an intense laser pulse at two different wavelengths, 400 and 10 nm. The results are compared to those obtained by the time-dependent Hartree-Fock method and by the multiconfiguration time-dependent Hartree-Fock method.
Lee, Timothy J.; Handy, Nicholas C.; Rice, Julia E.; Scheiner, Andrew C.; Schaefer, Henry F., III
1986-10-01
We present an efficient reformulation of the analytic configuration interaction (CI) energy second derivative. Specifically, the Z-vector method of Handy and Schaefer is used to avoid solving the second order coupled perturbed Hartree-Fock (CPHF) equations. We have incorporated translational-rotational invariance into the new method. We present a more efficient method for the evaluation of the Y matrix contribution. The procedure which has been implemented can accommodate very large basis sets and CI expansions for any general restricted Hartree-Fock (RHF) reference wave function. As a test case, we apply the new procedure to the HSOH molecule using a double zeta plus polarization basis set. This leads to 50 contracted Gaussian basis functions and 116 403 configurations in the CI expansion. Harmonic vibrational frequencies and infrared intensities are predicted for HSOH and its deuterated isotopomers. The analytic method described herein requires only 56% of the central processor unit time used by a numerical method.
Energy Technology Data Exchange (ETDEWEB)
Lee, T.J.; Handy, N.C.; Rice, J.E.; Scheiner, A.C.; Schaefer H.F. III
1986-10-01
We present an efficient reformulation of the analytic configuration interaction (CI) energy second derivative. Specifically, the Z-vector method of Handy and Schaefer is used to avoid solving the second order coupled perturbed Hartree--Fock (CPHF) equations. We have incorporated translational--rotational invariance into the new method. We present a more efficient method for the evaluation of the Y matrix contribution. The procedure which has been implemented can accommodate very large basis sets and CI expansions for any general restricted Hartree--Fock (RHF) reference wave function. As a test case, we apply the new procedure to the HSOH molecule using a double zeta plus polarization basis set. This leads to 50 contracted Gaussian basis functions and 116 403 configurations in the CI expansion. Harmonic vibrational frequencies and infrared intensities are predicted for HSOH and its deuterated isotopomers. The analytic method described herein requires only 56% of the central processor unit time used by a numerical method.
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....
MacDermott, A. J.; Hyde, G. O.; Cohen, A. J.
2009-03-01
We present new coupled-perturbed Hartree-Fock (CPHF) and density functional theory (DFT) computations of the parity-violating energy difference (PVED) between enantiomers for H2O2 and H2S2. Our DFT PVED computations are the first for H2S2 and the first with the new HCTH and OLYP functionals. Like other “second generation” PVED computations, our results are an order of magnitude larger than the original “first generation” uncoupled-perturbed Hartree-Fock computations of Mason and Tranter. We offer an explanation for the dramatically larger size in terms of cancellation of contributions of opposing signs, which also explains the basis set sensitivity of the PVED, and its conformational hypersensitivity (addressed in the following paper). This paper also serves as a review of the different types of “second generation” PVED computations: we set our work in context, comparing our results with those of four other groups, and noting the good agreement between results obtained by very different methods. DFT PVEDs tend to be somewhat inflated compared to the CPHF values, but this is not a problem when only sign and order of magnitude are required. Our results with the new OLYP functional are less inflated than those with other functionals, and OLYP is also more efficient computationally. We therefore conclude that DFT computation offers a promising approach for low-cost extension to larger biosystems, especially polymers. The following two papers extend to terrestrial and extra-terrestrial amino acids respectively, and later work will extend to polymers.
Nomura, K.; Rodríguez-Guzmán, R.; Robledo, L. M.
2017-07-01
Spectroscopic properties of odd-mass nuclei are studied within the framework of the interacting boson-fermion model (IBFM) with parameters based on the Hartree-Fock-Bogoliubov (HFB) approximation. The parametrization D1M of the Gogny energy density functional (EDF) was used at the mean-field level to obtain the deformation energy surfaces for the considered nuclei in terms of the quadrupole deformations (β ,γ ). In addition to the energy surfaces, both single-particle energies and occupation probabilities were used as a microscopic input for building the IBFM Hamiltonian. Only three strength parameters for the particle-boson-core coupling are fitted to experimental spectra. The IBFM Hamiltonian is then used to compute the energy spectra and electromagnetic transition rates for selected odd-mass Eu and Sm nuclei as well as for 195Pt and 195Au. A reasonable agreement with the available experimental data is obtained for the considered odd-mass nuclei.
On the nature of electron correlation in C60
Stück, David; Baker, Thomas A.; Zimmerman, Paul; Kurlancheek, Westin; Head-Gordon, Martin
2011-11-01
The ground state restricted Hartree Fock (RHF) wave function of C60 is found to be unstable with respect to spin symmetry breaking, and further minimization leads to a significantly spin contaminated unrestricted Hartree Fock (UHF) solution ( = 7.5, 9.6 for singlet and triplet, respectively). The nature of the symmetry breaking in {C_{60}} relative to the radicaloid fullerene, {C_{36}}, is assessed by energy lowering of the UHF solution, , and the unpaired electron number. We conclude that the high value of each of these measures in {C_{60}} is not attributable to strong correlation behavior as is the case for {C_{36}}. Instead, their origin is from the collective effect of relatively weak, global correlations present in the π space of both fullerenes. Second order perturbation (MP2) calculations of the singlet triplet gap are significantly more accurate with RHF orbitals than UHF orbitals, while orbital optimized opposite spin second order correlation (O2) performs even better.
Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas
2015-08-01
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 methods
Fusion hindrance in heavy systems with time-dependent Hartree-Fock
Washiyama, Kouhei
2017-11-01
We analyze fusion hindrance in heavy systems, where the fusion probability around the Coulomb barrier is hindered compared with that in light and medium-mass systems. We perform simulations of central collisions around the Coulomb barrier in heavy systems with time-dependent Hartree‒Fock (TDHF) and find that the fusion hindrance is realized in TDHF simulations. We extract nucleus‒nucleus potential and energy dissipation in heavy systems by a method combining a microscopic TDHF evolution to a macroscopic collective equation of motion. We find that the extracted potentials exhibit a dynamical increase at small relative distances, while the extracted friction coefficients show rather a behavior similar to that in light and medium-mass systems. We find from our analysis that the dynamical increase in potential is a main contribution to this fusion hindrance.
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 existenc...
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 ...
Tonachini, Glauco; Schlegel, H. Bernhard
1987-07-01
The Rys polynomial method has been used to evaluate the first derivatives of the two electron integrals and the nuclear electron attraction integrals with respect to the Gaussian exponents. Gradients for the sulfur 6-31 G(d) basis set in HS-, H2S, H3S+, H2S2, H3CSH, H2CS, CS, H2SO, SO2 and SO3 have been evaluated to illustrate the effect of charge, multiple bonding and hypervalency on the basis set exponents.
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Guzman, R. [Rice University, Department of Physics and Astronomy, Houston, Texas (United States); Rice University, Department of Chemistry, Houston, Texas (United States); Robledo, L.M. [Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain)
2014-09-15
The most recent parametrization D1M of the Gogny energy density functional is used to describe fission in the isotopes {sup 232-280}Pu. We resort to the methodology introduced in our previous studies (Phys. Rev. C 88, 054325 (2013) and Phys. Rev. C 89, 054310 (2014)) to compute the fission paths, collective masses and zero point quantum corrections within the Hartree-Fock-Bogoliubov framework. The systematics of the spontaneous fission half-lives t{sub SF}, masses and charges of the fragments in plutonium isotopes is analyzed and compared with available experimental data. We also pay attention to isomeric states, the deformation properties of the fragments as well as to the competition between the spontaneous fission and α-decay modes. The impact of pairing correlations on the predicted t{sub SF} values is demonstrated with the help of calculations for {sup 232-280}Pu, in which the pairing strengths of the Gogny-D1M energy density functional are modified by 5% and 10%, respectively. We further validate the use of the D1M parametrization through the discussion of the half-lives in {sup 242-262}Fm. Our calculations corroborate that, though the uncertainties in the absolute values of physical observables are large, the Gogny-D1M Hartree-Fock-Bogoliubov framework still reproduces the trends with mass and/or neutron numbers and therefore represents a reasonable starting point to describe fission in heavy nuclear systems from a microscopic point of view. (orig.)
Champagne, Benoît; Bulat, Felipe A.; Yang, Weitao; Bonness, Sean; Kirtman, Bernard
2006-11-01
The static polarizability and second hyperpolarizability of increasingly large polydiacetylene and polybutatriene (PBT) chains have been evaluated using the optimized effective potential for exact exchange (OEP-EXX) method developed by Yang and Wu [Phys. Rev. Lett. 89, 143002 (2002)], where the unknown part of the effective potential is expressed as a linear combination of Gaussian functions. Various conventional atomic orbital basis sets were employed for the exchange potential (X basis) as well as for the Kohn-Sham orbitals [molecular orbital (MO) basis]. Our results were compared to coupled-perturbed Hartree-Fock (CPHF) calculations and to ab initio correlated values obtained at various levels of approximation. It turns out that (a) small conventional basis sets are, in general, unsatisfactory for the X basis; (b) the performance of a given X basis depends on the MO basis and is generally improved when using a larger MO basis; (c) these effects are exaggerated for the second hyperpolarizability compared to the polarizability; (d) except for the second hyperpolarizability of PBT chains, using 6-311++G** for the X basis gives reasonable agreement with the CPHF results for all MO basis sets; (e) our results suggest that in the limit of a complete X basis the OEP-EXX values may approach the CPHF data; and (f) in general, the quality of a given conventional X basis degrades with the length of the oligomer, which correlates with the fact that the number of X basis functions becomes a smaller fraction of the number required to reproduce exactly the finite-basis-set Hartree-Fock energies. Linear and especially nonlinear electric field responses constitute a very stringent test for assessing the quality of functionals and potentials; appropriately tailored basis sets are needed to describe the latter. Finally, this study further highlights the importance of electron correlation effects on linear and nonlinear responses, for which correlated functionals with OEP are
Fermion Superfluidity And Confining Interactions
Galal, A A
2004-01-01
We study the pairing of Fermi systems with long-range, confining interparticle interactions. We solve the Cooper problem for a pair of fermions interacting via a regularized harmonic oscillator potential and determine the s-wave spectrum of bound states. Using a model of two interacting species of fermions, we calculate the ground state energy of the normal phase in the Hartree-Fock approximation and find that it is infrared (IR) divergent, due to a combination of the sharpness of the Fermi sea and the long-range nature of the interaction. We calculate the correlation energy in the normal phase using the random phase approximation (RPA) and demonstrate the cancellation of infrared divergences between the Hartree-Fock and RPA contributions. Introducing a variational wavefunction to study the superfluid phase, we solve the BCS equations using a Hartree-Fock-Bogoliubov (HFB) analysis to determine the wave-function, excitation gap, and other parameters of the superfluid phase. We show that the system crosses over...
Plausible Suggestion for a Deterministic Wave Function
Schulz, Petra
2006-01-01
A deterministic axial vector model for photons is presented which is suitable also for particles. During a rotation around an axis the deterministic wave function a has the following form a = ws r exp(+-i wb t). ws is either the axial or scalar spin rotation frequency (the latter is proportional to the mass), r radius of the orbit (also amplitude of a vibration arising later from the interaction by fusing of two oppositely circling photons), wb orbital angular frequency (proportional to the v...
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 input...
Calculating scattering matrices by wave function matching
Energy Technology Data Exchange (ETDEWEB)
Zwierzycki, M. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznan (Poland); Khomyakov, P.A.; Starikov, A.A.; Talanana, M.; Xu, P.X.; Karpan, V.M.; Marushchenko, I.; Brocks, G.; Kelly, P.J. [Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Xia, K. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Turek, I. [Institute of Physics of Materials, Academy of Sciences of the Czech Republic, 616 62 Brno (Czech Republic); Bauer, G.E.W. [Kavli Institute of NanoScience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands)
2008-04-15
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.)
Wave Propagation Characteristics in Functionally Graded Double-Beams
Directory of Open Access Journals (Sweden)
Fatih Karacam
2017-09-01
Full Text Available The wave propagation characteristics of functionally graded (FG double-beams are investigated by use of Euler-Bernoulli beam theory. Two beams are connected by a Winkler foundation. The wave propagation characteristics like frequency, phase and group velocities are obtained for different wave numbers and material properties. Four frequencies are obtained for functionally graded double-beam system. It is obtained that flexural and axial waves are coupled for FG double-beams.
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
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.
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.
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...
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...
Real no-boundary wave function in Lorentzian quantum cosmology
Dorronsoro, J. Diaz; Halliwell, J. J.; Hartle, J. B.; Hertog, T.; Janssen, O.
2017-08-01
It is shown that the standard no-boundary wave function has a natural expression in terms of a Lorentzian path integral with its contour defined by Picard-Lefschetz theory. The wave function is real, satisfies the Wheeler-DeWitt equation and predicts an ensemble of asymptotically classical, inflationary universes with nearly-Gaussian fluctuations and with a smooth semiclassical origin.
Direct energy functional minimization under orthogonality constraints
Weber, Valéry; VandeVondele, Joost; Hutter, Jürg; Niklasson, Anders M. N.
2008-02-01
The direct energy functional minimization problem in electronic structure theory, where the single-particle orbitals are optimized under the constraint of orthogonality, is explored. We present an orbital transformation based on an efficient expansion of the inverse factorization of the overlap matrix that keeps orbitals orthonormal. The orbital transformation maps the orthogonality constrained energy functional to an approximate unconstrained functional, which is correct to some order in a neighborhood of an orthogonal but approximate solution. A conjugate gradient scheme can then be used to find the ground state orbitals from the minimization of a sequence of transformed unconstrained electronic energy functionals. The technique provides an efficient, robust, and numerically stable approach to direct total energy minimization in first principles electronic structure theory based on tight-binding, Hartree-Fock, or density functional theory. For sparse problems, where both the orbitals and the effective single-particle Hamiltonians have sparse matrix representations, the effort scales linearly with the number of basis functions N in each iteration. For problems where only the overlap and Hamiltonian matrices are sparse the computational cost scales as O(M2N ), where M is the number of occupied orbitals. We report a single point density functional energy calculation of a DNA decamer hydrated with 4003 water molecules under periodic boundary conditions. The DNA fragment containing a cis-syn thymine dimer is composed of 634 atoms and the whole system contains a total of 12 661 atoms and 103 333 spherical Gaussian basis functions.
Structure factors for tunneling ionization rates of molecules
DEFF Research Database (Denmark)
Madsen, L.B.; Jensen, F.; Tolstikhin, O.I.
2013-01-01
of this factor, and hence the ionization rate, requires accurate values of the HOMO in the asymptotic region. Techniques for calculating the structure factors for molecules in the Hartree-Fock approximation are discussed. For diatomics, grid-based numerical Hartree-Fock calculations which reproduce the correct...... asymptotic tail of the HOMO are possible. However, for larger molecules, to solve the Hartree-Fock equations one should resort to basis-based approaches with too rapidly decaying Gaussian basis functions. A systematic study of the possibility to reproduce the asymptotic tail of the HOMO in calculations...
Multi-Time Wave Functions Versus Multiple Timelike Dimensions
Lienert, Matthias; Petrat, Sören; Tumulka, Roderich
2017-12-01
Multi-time wave functions are wave functions for multi-particle quantum systems that involve several time variables (one per particle). In this paper we contrast them with solutions of wave equations on a space-time with multiple timelike dimensions, i.e., on a pseudo-Riemannian manifold whose metric has signature such as {+}{+}{-}{-} or {+}{+}{-}{-}{-}{-}{-}{-}, instead of {+}{-}{-}{-}. Despite the superficial similarity, the two behave very differently: whereas wave equations in multiple timelike dimensions are typically mathematically ill-posed and presumably unphysical, relevant Schrödinger equations for multi-time wave functions possess for every initial datum a unique solution on the spacelike configurations and form a natural covariant representation of quantum states.
The Weizsaecker functional: Some rigorous results
Energy Technology Data Exchange (ETDEWEB)
Romera, E.; Dehesa, J.S.; Yanez, R.J. [Universidad de Granada (Spain)
1995-12-05
The Weizsacker functional T{sub W} is a necessary element to explain basic physical and chemical phenomena of atomic and molecular systems in the general density functional theory initiated by Hohenberg and Kohn. Here, rigorous inequalities which involve the functional T{sub W} and two arbitrary power-type density functionals {omega}{sub {alpha}} = {integral} {rho}{sup {alpha}}(r) dr are found by the successive applications of Sobolev and Holder inequalities. Particular cases of these inequalities give lower bounds to the Weizsacker functional of an N-electron system in terms of a fundamental and/or experimentally measurable quantity such as, e.g., the Thomas-Fermi kinetic energy T{sub W} the Dirac-Slater exchange energy K{sub 0} and the average electronic density < {rho} > in doing so, some known relationships appear. A numerical Hartree-Fock study of the accuracy of some resulting lower bounds is carried out. Finally, rigorous relationships between the Weizsacker functional and the Boltzmann-Shannon information entropy of the system under consideration are given. 28 refs., 2 figs.
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.
Singlet and triplet instability theorems
Yamada, Tomonori; Hirata, So
2015-09-01
A useful definition of orbital degeneracy—form-degeneracy—is introduced, which is distinct from the usual energy-degeneracy: Two canonical spatial orbitals are form-degenerate when the energy expectation value in the restricted Hartree-Fock (RHF) wave function is unaltered upon a two-electron excitation from one of these orbitals to the other. Form-degenerate orbitals tend to have isomorphic electron densities and occur in the highest-occupied and lowest-unoccupied molecular orbitals (HOMOs and LUMOs) of strongly correlated systems. Here, we present a mathematical proof of the existence of a triplet instability in a real or complex RHF wave function of a finite system in the space of real or complex unrestricted Hartree-Fock wave functions when HOMO and LUMO are energy- or form-degenerate. We also show that a singlet instability always exists in a real RHF wave function of a finite system in the space of complex RHF wave functions, when HOMO and LUMO are form-degenerate, but have nonidentical electron densities, or are energy-degenerate. These theorems provide Hartree-Fock-theory-based explanations of Hund's rule, a singlet instability in Jahn-Teller systems, biradicaloid electronic structures, and a triplet instability during some covalent bond breaking. They also suggest (but not guarantee) the spontaneous formation of a spin density wave (SDW) in a metallic solid. The stability theory underlying these theorems extended to a continuous orbital-energy spectrum proves the existence of an oscillating (nonspiral) SDW instability in one- and three-dimensional homogeneous electron gases, but only at low densities or for strong interactions.
Constructing and constraining wave functions for identical quantum particles
Sebens, Charles T.
2016-11-01
I address the problem of explaining why wave functions for identical particles must be either symmetric or antisymmetric (the symmetry dichotomy) within two interpretations of quantum mechanics which include particles following definite trajectories in addition to, or in lieu of, the wave function: Bohmian mechanics and Newtonian quantum mechanics (a.k.a. many interacting worlds). In both cases I argue that, if the interpretation is formulated properly, the symmetry dichotomy can be derived and need not be postulated.
Wave-function model for the CP violation in mesons.
Saberi Fathi, S M; Courbage, M; Durt, T
2017-10-01
In this paper, we propose a simple quantum model of the kaons decay providing an estimate of the CP symmetry violation parameter. We use the two-level Friedrich's Hamiltonian model to obtain a good quantitative agreement with the experimental estimate of the violation parameter for neutral kaons. A temporal wave-function approach, based on an analogy with spatial wave-functions, plays a crucial role in our model.
Wave function mapping conditions in Open Quantum Dots structures
Mendoza, M.; Schulz, P. A.
2003-01-01
We discuss the minimal conditions for wave function spectroscopy, in which resonant tunneling is the measurement tool. Two systems are addressed: resonant tunneling diodes, as a toy model, and open quantum dots. The toy model is used to analyze the crucial tunning between the necessary resolution in current-voltage characteristics and the breakdown of the wave functions probing potentials into a level splitting characteristic of double quantum wells. The present results establish a parameter ...
Wave-function model for the CP violation in mesons
Saberi Fathi, S. M.; Courbage, M.; Durt, T.
2017-10-01
In this paper, we propose a simple quantum model of the kaons decay providing an estimate of the CP symmetry violation parameter. We use the two-level Friedrich's Hamiltonian model to obtain a good quantitative agreement with the experimental estimate of the violation parameter for neutral kaons. A temporal wave-function approach, based on an analogy with spatial wave-functions, plays a crucial role in our model.
Nucleon localization within nuclear density functional theory
Zhang, Chunli; Schuetrumpf, Bastian; Nazarewicz, Witold
2016-09-01
Recently, a nucleon localization measure based on Hartree-Fock densities has been introduced to investigate α-cluster structures in light nuclei. Compared to the local nucleonic density, the nucleon localization function (NLF) has been shown to be an excellent indicator of cluster correlations. To investigate the cluster structures in light nuclei and study the development of fission fragments in heavy nuclei, we analyse NLFs in deformed nuclei. We use both the deformed harmonic oscillator model and self-consistent nuclear density functional theory (DFT) with energy density functionals UNEDF1 and UNEDF1-HFB, which were optimized for fission studies. In this contribution, we will discuss particle densities and spatial localization functions for deformed configurations of 8Be and 20Ne and along fission pathways of 232Th and 240Pu. We illustrate the usefulness of the NLF by showing how the third hyperdeformed minimum of 232Th can be understood in terms of the ground states of 132Sn and 100Zr. This material is based upon work supported by the U.S. Department of Energy, Office of Science under Award Numbers DOE-DE-NA0002847, DE-SC0013365 (Michigan State University), and DE-SC0008511 (NUCLEI SciDAC-3 collaboration).
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...... 0], and [112̅ 0] directions. Good agreement is obtained with neutron diffraction experiments. The three independent elastic shear constants are also calculated from F(q); good agreement with experiment is obtained for C and C′, but only fair results obtain for c44....
Computer Network Defense Through Radial Wave Functions
Malloy, Ian
2016-01-01
The purpose of this research was 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 be...
Rapidity resummation for B-meson wave functions
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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.
Functional reentrant waves propagate outwardly in cardiac tissue
Energy Technology Data Exchange (ETDEWEB)
Gong Yunfan [Department of Medicine, Division of Cardiology, Weill Medical College of Cornell University, New York, NY 10021 (United States)]. E-mail: yug2002@med.cornell.edu; Christini, David J. [Department of Medicine, Division of Cardiology, Weill Medical College of Cornell University, New York, NY 10021 (United States) and Department of Physiology and Biophysics, Weill Graduate School of Medical Sciences of Cornell University, New York, NY 10021 (United States)]. E-mail: dchristi@med.cornell.edu
2004-10-18
The dynamical nature of cardiac arrhythmias has been investigated for decades by researchers from a wide range of disciplines. One long-standing unsettled issue involves whether the mechanism of functional reentry should be described by the 'leading-circle' hypothesis or the 'spiral-wave' hypothesis, which rely on inward and outward wave propagation, respectively. To address this issue, we investigated two-dimensional FitzHugh-Nagumo type models and found that inwardly propagating waves could occur in the spontaneous oscillatory mode, but not the excitable mode. However, such spontaneous oscillatory behavior is characterized by small-amplitude, sinusoidal oscillations that are fundamentally different from the stimulus-driven, excitable behavior of cardiac myocytes. This finding suggests that inward wave propagation, which is posited by the leading-circle hypothesis for the purpose of maintaining functional reentry, is unlikely to occur in cardiac tissue.
Microlocal limits of plane waves and Eisenstein functions
Dyatlov, Semyon; Guillarmou, Colin
2012-01-01
78 pages; We study microlocal limits of plane waves on noncompact Riemannian manifolds $(M,g)$ which are either Euclidean or asymptotically hyperbolic with curvature $-1$ near infinity. The plane waves $E(z,\\xi)$ are functions on $M$ parametrized by the square root of energy $z$ and the direction of the wave, $\\xi$, interpreted as a point at infinity. If the trapped set $K$ for the geodesic flow has Liouville measure zero, we show that, as $z\\to +\\infty$, $E(z,\\xi)$ microlocally converges to ...
Efficient wave-function matching approach for quantum transport calculations
DEFF Research Database (Denmark)
Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, Dan Erik
2009-01-01
The wave-function matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable to the widely used Green's function approach. The WFM formalism presented so far requires the evaluation of all ...
Modified Spin-Wave Theory on Low-Dimensional Heisenberg Ferrimagnets: A New Robust Formulation
Noriki, Yusaku; Yamamoto, Shoji
2017-03-01
We propose a new scheme for modifying conventional spin waves so as to precisely describe low-dimensional Heisenberg ferrimagnets at finite temperatures. What is called the modified spin-wave theory was initiated by Takahashi, who intended to calculate the low-temperature thermodynamics of low-dimensional Heisenberg ferromagnets, where Holstein-Primakoff bosons are constrained to keep the total uniform magnetization zero in a straightforward manner. If the concept of an ideal Bose gas with a fixed density is applied to antiferromagnets and ferrimagnets, the formulation is no longer trivial, having rich variety in the way how the conventional spin waves, especially those in ferrimagnets, are constrained and brought into interaction. Which magnetization should be kept zero, uniform, staggered, or both? One or more chemical potentials can be introduced so as to satisfy the relevant constraint condition either in diagonalizing the Hamiltonian or in minimizing the free energy, making the Bogoliubov transformation dependent on temperature or leaving it free from temperature dependence. We can bring the thus-modified spin waves into interaction on the basis of the Hartree-Fock approximation or through the use of Wick's theorem in an attempt to refine their descriptions. Comparing various modification schemes both numerically and analytically in one and two dimensions, we eventually find an excellent bosonic language capable of describing heterogeneous quantum magnets on a variety of lattices over the whole temperature range — Wick's-theorem-based interacting spin waves modified so as to keep every sublattice magnetization zero via the temperature-dependent Bogoliubov transformation.
Perspective: Kohn-Sham density functional theory descending a staircase
Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G.
2016-10-01
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: 1. The treatment of open-shell and inherently multiconfigurational systems (the latter are often called multireference systems and are variously classified as having strong correlation, near-degeneracy correlation, or high static correlation; KS-DFT must treat these systems with broken-symmetry determinants). 2. The treatment of noncovalent interactions. 3. The choice between developing new functionals by parametrization, by theoretical constraints, or by a combination. 4. The ingredients of the exchange-correlation functionals used by KS-DFT, including spin densities, the magnitudes of their gradients, spin-specific kinetic energy densities, nonlocal exchange (Hartree-Fock exchange), nonlocal correlation, and subshell-dependent corrections (DFT+U). 5. The quest for a universal functional, where we summarize some of the success of the latest Minnesota functionals, namely MN15-L and MN15, which were obtained by optimization against diverse databases. 6. Time-dependent density functional theory, which is an extension of DFT to treat time-dependent problems and excited states. The review is a snapshot of a rapidly moving field, and—like Marcel Duchamp—we hope to convey progress in a stimulating way.
Diffusion Monte Carlo study of circular quantum dots
Pederiva, Francesco; Umrigar, C. J.; Lipparini, E.
2000-09-01
We present ground- and excited-state energies obtained from diffusion Monte Carlo (DMC) calculations, using accurate multiconfiguration wave functions, for N electrons (N<=13) confined to a circular quantum dot. We compare the density and correlation energies to the predictions of local spin density approximation (LSDA) theory and Hartree-Fock (HF) theory, and analyze the electron-electron pair-correlation functions. The DMC estimated change in electrochemical potential as a function of the number of electrons in the dot is compared to that from LSDA and HF calculations. Hund's first rule is found to be satisfied for all dots except N=4 for which there is a near degeneracy.
Tekarli, Sammer M; Drummond, Michael L; Williams, T Gavin; Cundari, Thomas R; Wilson, Angela K
2009-07-30
The performance of 44 density functionals used in conjunction with the correlation consistent basis sets (cc-pVnZ where n = T and Q) has been assessed for the gas-phase enthalpies of formation at 298.15 K of 3d transition metal (TM) containing systems. Nineteen molecules were examined: ScS, VO, VO(2), Cr(CO)(6), MnS, MnCl(2), Mn(CO)(5)Cl, FeCl(3), Fe(CO)(5), CoH(CO)(4), NiCl(2), Ni(CO)(4), CuH, CuF, CuCl, ZnH, ZnO, ZnCl, and Zn(CH(3))(2). Of the functionals examined, the functionals that resulted in the smallest mean absolute deviation (MAD, in parentheses, kcal mol(-1)) from experiment were B97-1 (6.9), PBE1KCIS (8.1), TPSS1KCIS (9.6), B97-2 (9.7), and B98 (10.7). All five of these functionals include some degree of Hartree-Fock (HF) exchange. The impact of increasing the basis set from cc-pVTZ to cc-pVQZ was found to be slight for the generalized gradient approximation (GGA) and meta-GGA (MGGA) functionals studied, indicating basis set saturation at the triple-zeta level. By contrast, for most of the generalized gradient exchange (GGE), hybrid GGA (HGGA), and hybrid meta-GGA (HMGGA) functionals considered, improvements in the average MAD of 2-3 kcal mol(-1) were seen upon progressing to a quadruple-zeta level basis set. Overall, it was found that the functionals that include Hartree-Fock exchange performed best overall, but those with greater than 40% HF exchange exhibit significantly poor performance for the prediction of enthalpies of formation for 3d TM complexes. Carbonyl-containing complexes, a mainstay in organometallic TM chemistry, are demonstrated to be exceedingly difficult to describe accurately with all but 2 of the 44 functionals considered. The most accurate functional, for both CO-containing and CO-free compounds, is B97-1/cc-pVQZ, which is shown to be capable of yielding results within 1 kcal mol(-1) of high-level ab initio composite methodologies.
Probing hadron wave functions in Lattice QCD
Alexandrou, C; Tsapalis, A; Forcrand, Ph. de
2002-01-01
Gauge-invariant equal-time correlation functions are calculated in lattice QCD within the quenched approximation and with two dynamical quark species. These correlators provide information on the shape and multipole moments of the pion, the rho, the nucleon and the $\\Delta$.
A regularization of the Hartle–Hawking wave function
Directory of Open Access Journals (Sweden)
Nataliya N. Gorobey
2017-06-01
Full Text Available The paper puts forward a modification of the no-boundary Hartle–Hawking wave function in which, in the general case, the Euclidean functional integral can be described by an inhomogeneous universe. The regularization of this integral is achieved in arbitrary canonical calibration by abandoning integration over the lapse and shift functions. This makes it possible to ‘correct’ the sign of the Euclidean action corresponding to the scale factor of geometry. An additional time parameter associated with the canonical calibration condition then emerges. An additional condition for the stationary state of the wave function's phase after returning to the Lorentzian signature, serving as the quantum equivalent of the classical principle of the least action, was used to find this time parameter. We have substantiated the interpretation of the modified wave function as the amplitude of the universe's birth from ‘nothing’ with the additional parameter as the time of this process. A homogeneous model of the universe with a conformally invariant scalar field has been considered. In this case, two variants of the no-boundary wave function which are solutions of the Wheeler–DeWitt equation have been found.
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.
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...
Towards an exact factorization of the molecular wave function
Parashar, Shubham; Sajeev, Y.; Ghosh, Swapan K.
2015-10-01
An exact single-product factorisation of the molecular wave function for the timedependent Schrödinger equation is investigated by using an ansatz involving a phase factor. By using the Frenkel variational method, we obtain the Schrödinger equations for the electronic and nuclear wave functions. The concept of a potential energy surface (PES) is retained by introducing a modified Hamiltonian as suggested earlier by Cederbaum. The parameter ω in the phase factor is chosen such that the equations of motion retain the physically appealing Born- Oppenheimer-like form, and is therefore unique.
Local spin: A treatment beyond single determinant wave functions
Alcoba, Diego R.; Lain, Luis; Torre, Alicia; Bochicchio, Roberto C.
2009-02-01
This Letter describes a partitioning of the expectation value of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared.
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
Directory of Open Access Journals (Sweden)
Ho-Ming Su
Full Text Available 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 P<0.001 were associated with progression to renal end point. Multivariate forward Cox-regression analysis identified increased PWdisperC (hazard ratio [HR], 1.024; P = 0.001 and PWdurMaxC (HR, 1.029; P = 0.001 were independently associated with progression to renal end point. Our results demonstrate that increased PWdisperC and PWdurMaxC were independently associated with progression to renal end point. Screening patients by means of PWdisperC and PWdurMaxC on 12 lead ECG may help identify a high risk group of rapid renal function decline.
Analytical Schwartz density applied to heavy two-electron ions
Energy Technology Data Exchange (ETDEWEB)
Romera, E.; Dehesa, J.S. [Universidad de Granada (Spain); Koga, Toshikatsu [Muroran Institute of Technology (Japan)
1997-01-20
An analytical expression of the electron density function p(r) due to Schwartz for two-electron atomic systems is applied to a detailed study of density-dependent properties of relatively heavy two-electron ions. Comparison of the Schwartz results with those from accurate Hartree-Fock and Hylleraas wave functions shows that despite its simple yet analytical form, the Schwartz density has a quantitative applicability in the density study of two-electron atoms within the nonrelativistic framework. 13 refs., 4 tabs.
Quantum probability from a geometrical interpretation of a wave function
Sugiyama, K.
1999-01-01
The probabilistic prediction of quantum theory is mystery. I solved the mystery by a geometrical interpretation of a wave function. This suggests the unification between quantum theory and the theory of relativity. This suggests Many-Worlds Interpretation is true, too.
Explicitly correlated wave function for a boron atom
Puchalski, Mariusz; Pachucki, Krzysztof
2015-01-01
We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a window to a spectroscopic determination of nuclear properties of boron including the charge radius of the proton halo in the $^8$B nucleus.
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.
Energy decompositions according to physical space partitioning schemes
Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Bochicchio, Roberto C.
2005-02-01
This work describes simple decompositions of the energy of molecular systems according to schemes that partition the three-dimensional space. The components of those decompositions depend on one and two atomic domains thus providing a meaningful chemical information about the nature of different bondings among the atoms which compose the system. Our algorithms can be applied at any level of theory (correlated or uncorrelated wave functions). The results reported here, obtained at the Hartree-Fock level in selected molecules, show a good agreement with the chemical picture of molecules and require a low computational cost in comparison with other previously reported decompositions.
Interrogating the Becke'05 density functional for non-locality information
Dale, Stephen G.; Johnson, Erin R.; Becke, Axel D.
2017-10-01
In two papers, Becke [J. Chem. Phys. 119, 2972 (2003) and J. Chem. Phys. 122, 064101 (2005)] introduced Kohn-Sham density-functional approximations for static and dynamical correlation to be partnered with 100 percent exactly computed exchange. Known as "B05," this was the first non-local correlation model designed to work with the full non-locality of exact (or Hartree-Fock) exchange. Non-locality issues, often referred to as the "delocalization" problem, are among the most vexing problems in density-functional theory today. How much exact exchange should be used in a hybrid functional? What value of the range parameter should be used in a long-range corrected functional? Questions such as these abound, and the answers are system dependent. The physics of non-locality is built into the B05 functional in a natural way, and one wonders, therefore, if B05 might provide a mechanism to answer such questions. Here we explore a variational procedure, "B05min," to do so. We compute dipole moments of 52 small molecules and find that B05min delivers better moments than parent hybrid and long-range corrected functionals. Furthermore, B05min provides a priori optimum exact-exchange mixing fractions and range parameters for the parent functionals, whose values agree with literature values fit to experimental data.
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.
Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes
Directory of Open Access Journals (Sweden)
Humberto J. SoscÃƒÂºn Machado
2000-09-01
Full Text Available We report accurate Ab Initio Hartree Fock (HF and Density Functional Theory (DFT studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7. Calculations are also reported for the parent cycloalkenes: cyclopropene, cyclopentadiene and cycloheptatriene (1-3 respectively. Geometries were optimized at the HF/6-311G(3d,2p level of theory. All the fulvenes (4-6 and the smaller fulvalenes (7, 9 and 10 are found to be planar. Pentaheptafulvalene (11 is slightly non-planar whilst heptafulvalene (12 has a folded C2h structure. Calculated C-C bond lengths are consistently smaller than the experimental values. Dipole polarizabilities and non-zero hyperpolarizabilities were calculated at the HF/6-311++G(3d,2p and BLYP/6-311++G(3d,2p levels of theory, using HF/6-311G(3d,2p geometries. Dipole polarizabilities correlate well with those given on the basis of atom additivity. Molecules (8, (9 and (11 show very large dipole hyperpolarizabilities.
Projector Quantum Monte Carlo Method for Nonlinear Wave Functions
Schwarz, Lauretta R.; Alavi, A.; Booth, George H.
2017-04-01
We reformulate the projected imaginary-time evolution of the full configuration interaction quantum Monte Carlo method in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wave function parametrizations, circumventing the exponential scaling of the approach. While previously these functions have traditionally inhabited the domain of variational Monte Carlo approaches, we consider recent developments for the identification of deep-learning neural networks to optimize this Lagrangian, which can be written as a modification of the propagator for the wave function dynamics. We demonstrate this approach with a form of tensor network state, and use it to find solutions to the strongly correlated Hubbard model, as well as its application to a fully periodic ab initio graphene sheet. The number of variables which can be simultaneously optimized greatly exceeds alternative formulations of variational Monte Carlo methods, allowing for systematic improvability of the wave function flexibility towards exactness for a number of different forms, while blurring the line between traditional variational and projector quantum Monte Carlo approaches.
Horizon wave-function and the quantum cosmic censorship
Casadio, Roberto; Micu, Octavian; Stojkovic, Dejan
2015-07-01
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 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 α2 2, 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.
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.
Many-body lattice wave functions from conformal blocks
Montes, Sebastián; Rodríguez-Laguna, Javier; Tu, Hong-Hao; Sierra, Germán
2017-02-01
We introduce a general framework to construct many-body lattice wave functions starting from the conformal blocks (CBs) of rational conformal field theories (RCFTs). We discuss the different ways of encoding the physical degrees of freedom of the lattice system using both the internal symmetries of the theory and the fusion channels of the CBs. We illustrate this construction both by revisiting the known Haldane-Shastry model and by providing a novel implementation for the Ising RCFT. In the latter case, we find a connection to the Ising transverse field (ITF) spin chain via the Kramers-Wannier duality and the Temperley-Lieb-Jones algebra. We also find evidence that the ground state of the finite-size critical ITF Hamiltonian corresponds exactly to the wave function obtained from CBs of spin fields.
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.
Isegawa, Miho; Truhlar, Donald G.
2013-04-01
drastically reduces the spin contamination in the systems considered here, and it makes the results more accurate than collinear spin-flip TDDFT for functionals with a low percentage of Hartree-Fock exchange and sometimes for functionals with a higher percentage of Hartree-Fock exchange, but it yields less accurate results than ground-state TDDFT.
DEFF Research Database (Denmark)
Johnsen, Kristinn; Yngvason, Jakob
1996-01-01
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...
Moorthi, P. P.; Gunasekaran, S.; Swaminathan, S.; Ramkumaar, G. R.
2015-02-01
A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule.
Density functional theory study of vibrational spectra, and ...
Indian Academy of Sciences (India)
The FTIR and FT Raman spectra of dacarbazine were recorded in the regions 4000-400 and 3500-100 cm-1, respectively. The optimized geometry, wavenumber, polarizability and several thermodynamic properties of dacarbazine were studied using ab initio Hartree-Fock, MP2 and DFT methods. A complete vibrational ...
a density functional theory study of substituted and bridged ...
African Journals Online (AJOL)
In this work the electronic and thermodynamic properties of both neutral and radical cationic oligothiophene chains with up to eight thiophene units, substituted and bridged oligothiophenes are investigated by performing hybrid DFT (BH and HLYP) and Hartree-Fock calculations using 6-31G* and 6-311G** basis sets.
Leng, Xia; Feng, Jin; Chen, Tingwei; Liu, Chengbu; Ma, Yuchen
2016-11-09
Acene is a type of important organic semiconductor which has promising applications in various optoelectronic devices. The fission of a singlet to triplet in it has been expected to elevate the quantum efficiency of organic solar cells. However, the quantum efficiency is still very low and the fission process is still under debate. Controversies also exist on the energies of the singlet and triplet states in acene. Using the many-body Green's function theory, which includes the GW method and Bethe-Salpeter equation (BSE), we compared the electronic excited states of several kinds of acene molecules (naphthalene to pentacene) at geometries optimized by different approaches. The energies of both the singlet and triplet depend strongly on the geometries of the molecules and their stacking. The non-negligible contribution from the resonant and anti-resonant transition coupling can cause large errors of the Tamm-Dancoff approximation, and the full BSE is required to get accurate results which are consistent with experiments. We found that accurate ionization energies and exciton energies can only be obtained when the geometries optimized by the Hartree-Fock approach are used. Singlet fission may be realized in isolated molecules, clusters, and surfaces, but it is hard in perfect pentacene crystals energetically. We provide a methodology for future research on acene-based solar cells and other optoelectronic devices.
On irregular singularity wave functions and superconformal indices
Buican, Matthew; Nishinaka, Takahiro
2017-09-01
We generalize, in a manifestly Weyl-invariant way, our previous expressions for irregular singularity wave functions in two-dimensional SU(2) q-deformed Yang-Mills theory to SU( N). As an application, we give closed-form expressions for the Schur indices of all ( A N - 1 , A N ( n - 1)-1) Argyres-Douglas (AD) superconformal field theories (SCFTs), thus completing the computation of these quantities for the ( A N , A M ) SCFTs. With minimal effort, our wave functions also give new Schur indices of various infinite sets of "Type IV" AD theories. We explore the discrete symmetries of these indices and also show how highly intricate renormalization group (RG) flows from isolated theories and conformal manifolds in the ultraviolet to isolated theories and (products of) conformal manifolds in the infrared are encoded in these indices. We compare our flows with dimensionally reduced flows via a simple "monopole vev RG" formalism. Finally, since our expressions are given in terms of concise Lie algebra data, we speculate on extensions of our results that might be useful for probing the existence of hypothetical SCFTs based on other Lie algebras. We conclude with a discussion of some open problems.
Extracting Supersymmetry-Breaking Effects from Wave-Function Renormalization
Giudice, Gian Francesco
1998-01-01
We show that in theories in which supersymmetry breaking is communicated by renormalizable perturbative interactions, it is possible to extract the soft terms for the observable fields from wave-function renormalization. Therefore all the information about soft terms can be obtained from anomalous dimensions and beta functions, with no need to further compute any Feynman diagram. This method greatly simplifies calculations which are rather involved if performed in terms of component fields. For illustrative purposes we reproduce known results of theories with gauge-mediated supersymmetry breaking. We then use our method to obtain new results of phenomenological importance. We calculate the next-to-leading correction to the Higgs mass parameters, the two-loop soft terms induced by messenger-matter superpotential couplings, and the soft terms generated by messengers belonging to vector supermultiplets.
Microscopic description of fission in nobelium isotopes with the Gogny-D1M energy density functional
Energy Technology Data Exchange (ETDEWEB)
Rodriguez-Guzman, R. [Kuwait University, Physics Department, Kuwait (Kuwait); Robledo, L.M. [Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain)
2016-11-15
Constrained mean-field calculations, based on the Gogny-D1M energy density functional, have been carried out to describe fission in the isotopes {sup 250-260}No. The even-even isotopes have been considered within the standard Hartree-Fock-Bogoliobov (HFB) framework while for the odd-mass ones the Equal Filling Approximation (HFB-EFA) has been employed. Ground state quantum numbers and deformations, pairing energies, one-neutron separation energies, inner and outer barrier heights as well as fission isomer excitation energies are given. Fission paths, collective masses and zero-point quantum vibrational and rotational corrections are used to compute the systematic of the spontaneous fission half-lives t{sub SF} both for even-even and odd-mass nuclei. Though there exists a strong variance of the predicted fission rates with respect to the details involved in their computation, it is shown that both the specialization energy and the pairing quenching effects, taken into account within the self-consistent HFB-EFA blocking procedure, lead to larger t{sub SF} values in odd-mass nuclei as compared with their even-even neighbors. Alpha decay lifetimes have also been computed using a parametrization of the Viola-Seaborg formula. The high quality of the Gogny-D1M functional regarding nuclear masses leads to a very good reproduction of Q{sub α} values and consequently of lifetimes. (orig.)
Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo
2014-02-11
In this letter, we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) Å, larger than the values obtained by DFT (PBE, B3LYP, and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the Bu(+)-like (S2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of the vertical excitation energy of the Bu(+)-like state for the VMC structure (VMC/MBGFT) provide an excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed.
Nakata, Hiroya; Fedorov, Dmitri G.; Zahariev, Federico; Schmidt, Michael W.; Kitaura, Kazuo; Gordon, Mark S.; Nakamura, Shinichiro
2015-03-01
Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in SN2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.
Energy Technology Data Exchange (ETDEWEB)
Nakata, Hiroya, E-mail: nakata.h.ab@m.titech.ac.jp [Center for Biological Resources and Informatics, Tokyo Institute of Technology, B-62 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8501 (Japan); RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Japan Society for the Promotion of Science, Kojimachi Business Center Building, 5-3-1 Kojimachi, Chiyoda-ku, Tokyo 102-0083 (Japan); Fedorov, Dmitri G., E-mail: d.g.fedorov@aist.go.jp [NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Zahariev, Federico; Schmidt, Michael W.; Gordon, Mark S. [Department of Chemistry and Ames Laboratory, US-DOE, Iowa State University, Ames, Iowa 50011 (United States); Kitaura, Kazuo [Graduate School of System Informatics, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501 (Japan); Nakamura, Shinichiro [RIKEN, Research Cluster for Innovation, Nakamura Lab, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)
2015-03-28
Analytic second derivatives of the energy with respect to nuclear coordinates have been developed for spin restricted density functional theory (DFT) based on the fragment molecular orbital method (FMO). The derivations were carried out for the three-body expansion (FMO3), and the two-body expressions can be obtained by neglecting the three-body corrections. Also, the restricted Hartree-Fock (RHF) Hessian for FMO3 can be obtained by neglecting the density-functional related terms. In both the FMO-RHF and FMO-DFT Hessians, certain terms with small magnitudes are neglected for computational efficiency. The accuracy of the FMO-DFT Hessian in terms of the Gibbs free energy is evaluated for a set of polypeptides and water clusters and found to be within 1 kcal/mol of the corresponding full (non-fragmented) ab initio calculation. The FMO-DFT method is also applied to transition states in S{sub N}2 reactions and for the computation of the IR and Raman spectra of a small Trp-cage protein (PDB: 1L2Y). Some computational timing analysis is also presented.
Batista, Enrique R; Martin, Richard L; Hay, P Jeffrey; Peralta, Juan E; Scuseria, Gustavo E
2004-08-01
The structural properties and thermochemistry of UF6 and UF5 have been investigated using both Hartree-Fock and density functional theory (DFT) approximations. Within the latter approach, the local spin-density approximation, the generalized gradient approximation, and hybrid density functionals were considered. To describe the uranium atom we employed small-core (60 electrons) and large-core (78 electrons) relativistic effective core potentials (RECPs), as well as the all-electron approximation based on the two-component third-order Douglas-Kroll-Hess Hamiltonian. For structural properties, we obtained very good agreement with experiment with DFT and both large and small-core RECPs. The best match with experiment is given by the hybrid functionals with the small-core RECP. The bond dissociation energy (BDE) was obtained from the relative energies of the fragments [UF6 --> UF5 + F], corrected for zero-point energy and spin-orbit interaction. Very good agreement was found between the BDE obtained from all-electron calculations and those calculated with the small-core RECP, while those from the large-core RECP are off by more than 50%. In order to obtain good agreement with experiment in the BDE it is imperative to work with hybrid density functionals and a small-core RECP. (c) 2004 American Institute of Physics.
Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends
Fortenberry, Ryan C.; Lee, Timothy J.; Layfield, Joshua P.
2017-12-01
Carbon-carbon multiply bonded systems are improperly described with standard, wave function-based correlation methods and Gaussian one-particle basis sets implying that thermochemical, spectroscopic, and potential energy surface computations are consistently erroneous. For computations of vibrational modes, the out-of-plane bends can be reported as imaginary at worst or simply too low at best. Utilizing the simplest of aromatic structures (cyclopropenylidene) and various levels of theory, this work diagnoses this known behavior as a combined one-particle and n-particle basis set effect for the first time. In essence, standard carbon basis sets do not describe equally well sp, sp2, and sp3 hybridized orbitals, and this effect is exacerbated post-Hartree-Fock by correlation methods. The latter allow for occupation of the π and π* orbitals in the expanded wave function that combine with the hydrogen s orbitals. As a result, the improperly described space is non-physically stabilized by post-Hartree-Fock correlation. This represents a fundamental problem in wavefunction theory for describing carbon.
Evarestov, R A; Losev, M V
2009-12-01
For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). (c) 2009 Wiley Periodicals, Inc.
Directory of Open Access Journals (Sweden)
Takahata Yuji
2004-01-01
Full Text Available We calculated valence-electron vertical ionization potentials (VIPs of nine small molecules, plus uracil and C2F4, by several different methods: semiempirical HAM/3 and AM1 methods, different nonempirical DFT models such as uDI(B88-P86/cc-pVTZ and -epsilon(SAOP/TZP, and ab initio Hartree-Fock (HF /cc-pVTZ. HAM/3 reproduced numerical values more closely to those calculated by the nonempirical DFTs than to those obtained by HF method. Core-electron binding energies (CEBEs of aniline, nitrobenzene and p-nitro aniline, were also calculated by HAM/3 and nonempirical DFT using DE method. A nonempirical DFT model, designated as deltaE KS (PW86-PW91/TZP model, resulted accurate CEBEs (average absolute deviation of 0.14 eV with high efficiency. Although absolute magnitude of HAM/3 CEBEs has error as much as 3 eV, the error in the chemical shifts deltaCEBE is much smaller at 0.55 eV. While the CEBE results do not lead to any definite answer to the question in the title, the trends in valence-electron VIPs indicate that HAM/3 does not approximate DFT with accurate exchange-correlation potentials, but seems to simulate approximate functionals such as B88-P86.
Bostrom, Emil Vinas; Mikkelsen, Anders; Verdozzi, Claudio; Perfetto, Enrico; Stefanucci, Gianluca
2017-12-21
We use the Nonequilibrium Green's Function (NEGF) method to perform real-time simulations of the ultrafast electron dynamics of photoexcited donor-C60 complexes modeled by a Pariser-Parr-Pople Hamiltonian. The NEGF results are compared to mean-field Hartree-Fock (HF) calculations to disentangle the role of correlations. Initial benchmarking against numerically highly accurate time dependent Density Matrix Renormalization Group calculations verifies the accuracy of NEGF. We then find that charge-transfer (CT) excitons partially decay into charge separated (CS) states if dynamical non-local correlation corrections are included. This CS process occurs in ∼10 fs after photoexcitation. In contrast, the probability of exciton recombination is almost 100% in HF simulations. These results are largely unaffected by nuclear vibrations; the latter become however essential whenever level misalignment hinders the CT process. The robust nature of our findings indicate that ultrafast CS driven by correlation-induced decoherence may occur in many organic nanoscale systems, but it will only be correctly predicted by theoretical treatments that include time-nonlocal correlations.
Multi-Determinant Wave-functions in Quantum Monte Carlo
Morales, M A; Clark, B K; Kim, J; Scuseria, G; 10.1021/ct3003404
2013-01-01
Quantum Monte Carlo (QMC) methods have received considerable attention over the last decades due to their great promise for providing a direct solution to the many-body Schrodinger equation in electronic systems. Thanks to their low scaling with number of particles, QMC methods present a compelling competitive alternative for the accurate study of large molecular systems and solid state calculations. In spite of such promise, the method has not permeated the quantum chemistry community broadly, mainly because of the fixed-node error, which can be large and whose control is difficult. In this Perspective, we present a systematic application of large scale multi-determinant expansions in QMC, and report on its impressive performance with first row dimers and the 55 molecules of the G1 test set. We demonstrate the potential of this strategy for systematically reducing the fixed-node error in the wave function and for achieving chemical accuracy in energy predictions. When compared to traditional quantum chemistr...
Precise wave-function engineering with magnetic resonance
Wigley, P. B.; Starkey, L. M.; Szigeti, S. S.; Jasperse, M.; Hope, J. J.; Turner, L. D.; Anderson, R. P.
2017-07-01
Controlling quantum fluids at their fundamental length scale will yield superlative quantum simulators, precision sensors, and spintronic devices. This scale is typically below the optical diffraction limit, precluding precise wave-function engineering using optical potentials alone. We present a protocol to rapidly control the phase and density of a quantum fluid down to the healing length scale using strong time-dependent coupling between internal states of the fluid in a magnetic field gradient. We demonstrate this protocol by simulating the creation of a single stationary soliton and double soliton states in a Bose-Einstein condensate with control over the individual soliton positions and trajectories, using experimentally feasible parameters. Such states are yet to be realized experimentally, and are a path towards engineering soliton gases and exotic topological excitations.
The wave function essays on the metaphysics of quantum mechanics
Albert, David Z
2013-01-01
This is a new volume of original essays on the metaphysics of quantum mechanics. The essays address questions such as: What fundamental metaphysics is best motivated by quantum mechanics? What is the ontological status of the wave function? Does quantum mechanics support the existence of any other fundamental entities, e.g. particles? What is the nature of the fundamental space (or space-time manifold) of quantum mechanics? What is the relationship between the fundamental ontology of quantum mechanics and ordinary, macroscopic objects like tables, chairs, and persons? This collection includes a comprehensive introduction with a history of quantum mechanics and the debate over its metaphysical interpretation focusing especially on the main realist alternatives.
Human brain networks function in connectome-specific harmonic waves.
Atasoy, Selen; Donnelly, Isaac; Pearson, Joel
2016-01-21
A key characteristic of human brain activity is coherent, spatially distributed oscillations forming behaviour-dependent brain networks. However, a fundamental principle underlying these networks remains unknown. Here we report that functional networks of the human brain are predicted by harmonic patterns, ubiquitous throughout nature, steered by the anatomy of the human cerebral cortex, the human connectome. We introduce a new technique extending the Fourier basis to the human connectome. In this new frequency-specific representation of cortical activity, that we call 'connectome harmonics', oscillatory networks of the human brain at rest match harmonic wave patterns of certain frequencies. We demonstrate a neural mechanism behind the self-organization of connectome harmonics with a continuous neural field model of excitatory-inhibitory interactions on the connectome. Remarkably, the critical relation between the neural field patterns and the delicate excitation-inhibition balance fits the neurophysiological changes observed during the loss and recovery of consciousness.
Revisiting glueball wave functions at zero and finite temperature
Loan, Mushtaq
2008-01-01
We study the sizes and thermal properties of glueballs in a three dimensional compact Abelian gauge model on improved lattice. We predict the radii of $\\sim 0.60$ and $\\sim 1.12$ in the units of string tension, or $\\sim 0.28$ and $\\sim 0.52$ fm, for the scalar and tensor glueballs, respectively. We perform a well controlled extrapolation of the radii to the continuum limit and observe that our results agree with the predicted values. Using Monte Carlo simulations, we extract the pole-mass of the lowest scalar and tensor glueballs from the temporal correlators at finite temperature. We see a clear evidence of the deconfined phase, and the transition appears to be similar to that of the two-dimensional XY model as expected from universality arguments. Our results show no significant changes in the glueball wave functions and masses in the deconfined phase.
Electron Correlation from the Adiabatic Connection for Multireference Wave Functions
Pernal, Katarzyna
2018-01-01
An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.
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.
The planning and design of all coastal and offshore installations call for an information on wave directionality. This can be accurately obtained through the knowledge of the directional wave spectrum which is commonly given as a product of one...
Unitary networks from the exact renormalization of wave functionals
Fliss, Jackson R.; Leigh, Robert G.; Parrikar, Onkar
2017-06-01
The exact renormalization group (ERG) for O (N ) vector models (at large N ) on flat Euclidean space can be interpreted as the bulk dynamics corresponding to a holographically dual higher spin gauge theory on AdSd +1. This was established in the sense that at large N the generating functional of correlation functions of single-trace operators is reproduced by the on-shell action of the bulk higher spin theory, which is most simply presented in a first-order (phase space) formalism. In this paper, we extend the ERG formalism to the wave functionals of arbitrary states of the O (N ) vector model at the free fixed point. We find that the ERG flow of the ground state and a specific class of excited states is implemented by the action of unitary operators which can be chosen to be local. Consequently, the ERG equations provide a continuum notion of a tensor network. We compare this tensor network with the entanglement renormalization networks, MERA, and its continuum version, cMERA, which have appeared recently in holographic contexts. In particular, the ERG tensor network appears to share the general structure of cMERA but differs in important ways. We comment on possible holographic implications.
On the Galilean transformation of the few-electron wave functions
Frolov, Alexei M
2013-01-01
The Galilean transformations of the few-electron atomic wave functions are considered. We discuss the few-electron wave functions constructed in the model of independent electrons as well as the truly correlated (or highly accurate) wave functions. Results of our analysis are applied to determine the probability of formation of the negatively charged tritium/protium ions during the nuclear $(n,{}^{3}$He$;t,p)-$reaction of the helium-3 atoms with thermal/slow neutrons.
Energy Technology Data Exchange (ETDEWEB)
Ritboon, Atirach, E-mail: atirach.3.14@gmail.com [School of Physics and Astronomy, University of Glasgow, Glasgow, G12 8QQ (United Kingdom); Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112 (Thailand); Daengngam, Chalongrat, E-mail: chalongrat.d@psu.ac.th [Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112 (Thailand); Pengpan, Teparksorn, E-mail: teparksorn.p@psu.ac.th [Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112 (Thailand)
2016-08-15
Biakynicki-Birula introduced a photon wave function similar to the matter wave function that satisfies the Schrödinger equation. Its second quantization form can be applied to investigate nonlinear optics at nearly full quantum level. In this paper, we applied the photon wave function formalism to analyze both linear optical processes in the well-known Mach–Zehnder interferometer and nonlinear optical processes for sum-frequency generation in dispersive and lossless medium. Results by photon wave function formalism agree with the well-established Maxwell treatments and existing experimental verifications.
Simon, Aude; Joblin, Christine
2007-10-04
This paper reports extensive calculations on the structural, thermodynamic, and mid-infrared spectroscopic properties of neutral and cationic model iron-polycyclic aromatic hydrocarbon (PAH) complexes of astrophysical interest for three PAHs of increasing size, namely, naphthalene (C10H8), pyrene (C16H10), and coronene (C24H12). Geometry optimizations and frequency calculations were performed using hybrid Hartree-Fock/density functional theory (DFT) methods. The use of DFT methods is mandatory in terms of computational cost and efficiency to describe the electronic and vibrational structures of such large organometallic unsaturated species that present several low-energy isomers of different structures and electronic and spin states. The calculated structures for the low-energy isomers of the model Fe-PAH and Fe-PAH+ complexes are presented and discussed. Iron-PAH binding energies are extracted, and the consequences of the coordination of iron on the infrared spectra of neutral and cationic PAHs are shown with systematic effects on band intensities and positions being demonstrated. The first results are discussed in terms of astrophysical implications. This work is the first step of an ongoing effort in our group to understand the photophysics and spectroscopy of iron-PAH complexes in the conditions of the interstellar medium using a synergy between observations, laboratory experiments, and theory.
Wapenaar, Kees
2017-06-01
A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.
Covariant nucleon wave function with S, D, and P-state components
Energy Technology Data Exchange (ETDEWEB)
Franz Gross, G. Ramalho, M. T. Pena
2012-05-01
Expressions for the nucleon wave functions in the covariant spectator theory (CST) are derived. The nucleon is described as a system with a off-mass-shell constituent quark, free to interact with an external probe, and two spectator constituent quarks on their mass shell. Integrating over the internal momentum of the on-mass-shell quark pair allows us to derive an effective nucleon wave function that can be written only in terms of the quark and diquark (quark-pair) variables. The derived nucleon wave function includes contributions from S, P and D-waves.
Energy Technology Data Exchange (ETDEWEB)
Bonneau, L
2003-11-01
A lot of experimental data on nuclear fission has been being collected for the last 65 years, allowing theoreticians to confront their models with reality. The first part of this work is dedicated to the computation of fission barriers. We have extended the HF + BCS (Hartree Fock + Bandeen-Cooper-Schrieffer) method in order to include a new set of polynomials on which wave functions can be broken to, more accurately than on Hermite's polynomials in the 2 fragment configuration. The fission barriers of 26 heavy nuclei from Thorium-230 to Nobelium-256 have been assessed and compared to experimental data, it appears that differences are no greater than 1 MeV. We have discovered a neat correlation between the variation of the experimental fission lifetimes of even Fermium isotopes and the computed heights of second barriers. Moreover our model reproduces the hyper-deformed well of Thorium-230 with a good agreement on the well depth. The second part deals with the scission region. We have performed Hartree-Fock calculations in order to explore different ways of fragmentation. We have shown that the harmonic oscillator gives a valid description of such ways. In order to compute the mean value of J{sup 2} in the fragments we have been driven to propose an adequate definition of that quantity consistent with the non-locality property of the J{sup 2} operator. (A.C.)
National Research Council Canada - National Science Library
Herrmann, Robert B; Julia, Jordi; Ammon, Charles J
2007-01-01
.... Receiver functions are primarily sensitive to shear-wave velocity contrast and vertical travel times and surface-wave dispersion measurements are sensitive to vertical shear-wave velocity averages...
National Research Council Canada - National Science Library
Julia, Jordi; Ammon, Charles J; Herrimann, Robert B
2006-01-01
.... Receiver functions are primarily sensitive to shear-wave velocity contrasts and vertical travel times and surface-wave dispersion measurements are sensitive to vertical shear-wave velocity averages...
Shock Wave Propagation in Functionally Graded Mineralized Tissue
Nelms, Matthew; Hodo, Wayne; Livi, Ken; Browning, Alyssa; Crawford, Bryan; Rajendran, A. M.
2017-06-01
In this investigation, the effects of shock wave propagation in bone-like biomineralized tissue was investigated. The Alligator gar (Atractosteus spatula) exoskeleton is comprised of many disparate scales that provide a biological analog for potential design of flexible protective material systems. The gar scale is identified as a two-phase, (1) hydroxyapatite mineral and (2) collagen protein, biological composite with two distinct layers where a stiff, ceramic-like ganoine overlays a soft, highly ductile ganoid bone. Previous experimentations has shown significant softening under compressive loading and an asymmetrical stress-strain response for analogous mineralized tissues. The structural features, porosity, and elastic modulus were determined from high-resolution scanning electron microscopy, 3D micro-tomography, and dynamic nanoindentation experiments to develop an idealized computational model for FE simulations. The numerical analysis employed Gurson's yield criterion to determine the influence of porosity and pressure on material strength. Functional gradation of elastic moduli and certain structural features, such as the sawtooth interface, are explicitly modeled to study the plate impact shock profile for a full 3-D analysis using ABAQUS finite element software.
Dynamical dissociation of quarkonia by wave function decoherence
Kajimoto, Shiori; Akamatsu, Yukinao; Asakawa, Masayuki; Rothkopf, Alexander
2018-01-01
We investigate the real-time evolution of quarkonium bound states in a quark-gluon plasma in one dimension using an improved QCD-based stochastic potential model. This model describes the quarkonium dynamics in terms of a Schrödinger equation with an in-medium potential and two noise terms encoding the residual interactions between the heavy quarks and the medium. The probabilities of bound states in a static medium and in a boost-invariantly expanding quark-gluon plasma are discussed. We draw two conclusions from our results: One is that the outcome of the stochastic potential model is qualitatively consistent with the experimental data in relativistic heavy-ion collisions. The other is that the noise plays an important role in order to describe quarkonium dynamics in medium; in particular, it causes decoherence of the quarkonium wave function. The effectiveness of decoherence is controlled by a new length scale lcorr. It represents the noise correlation length and its effect has not been included in existing phenomenological studies.
Directory of Open Access Journals (Sweden)
Banu Ünalmış Uzun
2017-06-01
Full Text Available Abstract We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.
Uzun, Banu Ünalmış
2017-01-01
We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.
Uzun, Banu ?nalm??
2017-01-01
We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.
Banu Ünalmış Uzun
2017-01-01
Abstract We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.
Directory of Open Access Journals (Sweden)
L. Sun
2007-10-01
Full Text Available In order to study the filter effect of the background winds on the propagation of gravity waves, a three-dimensional transfer function model is developed on the basis of the complex dispersion relation of internal gravity waves in a stratified dissipative atmosphere with background winds. Our model has successfully represented the main results of the ray tracing method, e.g. the trend of the gravity waves to travel in the anti-windward direction. Furthermore, some interesting characteristics are manifest as follows: (1 The method provides the distribution characteristic of whole wave fields which propagate in the way of the distorted concentric circles at the same altitude under the control of the winds. (2 Through analyzing the frequency and wave number response curve of the transfer function, we find that the gravity waves in a wave band of about 15–30 min periods and of about 200–400 km horizontal wave lengths are most likely to propagate to the 300-km ionospheric height. Furthermore, there is an obvious frequency deviation for gravity waves propagating with winds in the frequency domain. The maximum power of the transfer function with background winds is smaller than that without background winds. (3 The atmospheric winds may act as a directional filter that will permit gravity wave packets propagating against the winds to reach the ionospheric height with minimum energy loss.
The small K{sub {pi}} component in the K{sup *} wave functions
Energy Technology Data Exchange (ETDEWEB)
Xiao, C.W.; Aceti, F. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica y IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain); Bayar, M. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica y IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain); Kocaeli University, Department of Physics, Izmit (Turkey)
2013-02-15
We use a recently developed formalism which generalizes Weinberg's compositeness condition to partial waves higher than s -wave in order to determine the probability of having a K{sub {pi}} component in the K{sup *} wave function. A fit is made to the K{sub {pi}} phase shifts in p-wave, from where the coupling of K{sup *} to K{sub {pi}} and the K{sub {pi}} loop function are determined. These ingredients allow us to determine that the K{sup *} is a genuine state, different from a K{sub {pi}} component, in a proportion of about 80%. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Franz Gross, Alfred Stadler
2010-09-01
We present the effective range expansions for the 1S0 and 3S1 scattering phase shifts, and the relativistic deuteron wave functions that accompany our recent high precision fits (with \\chi^2/N{data} \\simeq 1) to the 2007 world np data below 350 MeV. The wave functions are expanded in a series of analytical functions (with the correct asymptotic behavior at both large and small arguments) that can be Fourier-transformed from momentum to coordinate space and are convenient to use in any application. A fortran subroutine to compute these wave functions can be obtained from the authors.
Energy Technology Data Exchange (ETDEWEB)
Lembarki, A.
1994-12-01
In this work, we have developed some gradient-corrected exchange-correlation functionals. This study is in keeping with the density functional theory (DFT) formalism. In the first part of this memory, a description of Hartree-Fock (HF), post-HF and density functional theories is given. The second part is devoted the study the different approximations of DFT exchange-correlation functionals which have been proposed in the last years. In particular, we have underlined the approximations used for the construction of these functionals. The third part of this memory consists in the development of new gradient-corrected functionals. In this study, we have established a new relation between exchange energy, correlation energy and kinetic energy. We have deduced two new possible forms of exchange or correlation functionals, respectively. In the fourth part, we have studied the exchange potential, for which the actual formulation does not satisfy some theoretical conditions, such as the asymptotic behavior -1/r. Our contribution lies in the development of an exchange potential with a correct asymptotic -1/r behavior for large values of r. In this chapter, we have proposed a model which permits the obtention of the exchange energy from the exchange potential, using the virial theorem. The fifth part of this memory is devoted the application of these different functionals to simple systems (H{sub 2}O, CO, N{sub 2}O, H{sub 3}{sup +} and H{sub 5}{sup +}) in order to characterize the performance of DFT calculations in regards to those obtained with post-HF methods. (author). 215 refs., 8 figs., 28 tabs.
Longitudinal wave function control in single quantum dots with an applied magnetic field
Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai
2015-01-01
Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018
Energy Technology Data Exchange (ETDEWEB)
Domin, D.; Braida, Benoit; Lester Jr., William A.
2008-05-30
This study explores the use of breathing orbital valence bond (BOVB) trial wave functions for diffusion Monte Carlo (DMC). The approach is applied to the computation of the carbon-hydrogen (C-H) bond dissociation energy (BDE) of acetylene. DMC with BOVB trial wave functions yields a C-H BDE of 132.4 {+-} 0.9 kcal/mol, which is in excellent accord with the recommended experimental value of 132.8 {+-} 0.7 kcal/mol. These values are to be compared with DMC results obtained with single determinant trial wave functions, using Hartree-Fock orbitals (137.5 {+-} 0.5 kcal/mol) and local spin density (LDA) Kohn-Sham orbitals (135.6 {+-} 0.5 kcal/mol).
Matrix-product-based projected wave functions ansatz for quantum many-body ground states
Chou, Chung-Pin; Pollmann, Frank; Lee, Ting-Kuo
2012-07-01
We introduce a projected wave function approach based on projection operators in the form of matrix-product operators (MPOs). Our approach allows us to variationally improve the short-range entanglement of a given trial wave function by optimizing the matrix elements of the MPOs while the long-range entanglement is contained in the initial guess of the wave function. The optimization is performed using standard variational Monte Carlo techniques. We demonstrate the efficiency of our approach by considering a one-dimensional model of interacting spinless fermions. In addition, we indicate how to generalize this approach to higher dimensions using projection operators which are based on tensor products.
Taylor, Peter R
2013-08-21
We propose the use of the singular value decomposition to decrease the storage required for wave function information. The specific case considered is determinantal full configuration interaction, but the same technique is readily applicable to truncated configuration interaction and coupled-cluster calculations of various types; as we discuss this is a reformulation of approximate methods that have been in use for some time, but our approach eliminates those approximations. Numerical examples support the contention that considerable compression of the wave function is possible without significant loss of accuracy: as expected a considerable amount of the information contained in the full CI wave function is redundant.
DEFF Research Database (Denmark)
Stroescu, Ionut Emanuel; Sørensen, Lasse; Frigaard, Peter Bak
2016-01-01
A non-linear stretching method was implemented for stream function theory to solve wave kinematics for physical conditions close to breaking waves in shallow waters, with wave heights limited by the water depth. The non-linear stretching method proves itself robust, efficient and fast, showing good...
The role of electron correlations in the binding properties of Ca, Sr, and Ba
Energy Technology Data Exchange (ETDEWEB)
Belger, Dennis; Huesges, Zita; Voloshina, Elena; Paulus, Beate, E-mail: velena@chemie.fu-berlin.d [Institut fuer Chemie und Biochemie-Physikalische und Theoretische Chemie, Freie Universitaet Berlin, Takustrasse 3, 14195 Berlin (Germany)
2010-07-14
In order to apply wavefunction-based correlation methods to solids it is necessary to have reliable Hartree-Fock (HF) results for the infinite system of interest. We performed Hartree-Fock calculations for the group 2 heavy alkali-earth metals Ca, Sr, and Ba. For that, basis sets of valence-double-{zeta} quality have been optimized for the periodic systems. In all cases small-core pseudopotentials were used to deal with the scalar-relativistic effects. We determine the cohesive energies, the equilibrium volumes and the bulk moduli of the systems at the Hartree-Fock level and compare them with experimental data as well as the results of density functional theory calculations. Relativistic effects in the case of Ba are estimated by using a non-relativistic pseudopotential. The comparative HF versus the density functional theory (DFT) study of the electronic structures of Ca, Sr, and Ba has been performed.
Potential applications of low-energy shock waves in functional urology.
Wang, Hung-Jen; Cheng, Jai-Hong; Chuang, Yao-Chi
2017-08-01
A shock wave, which carries energy and can propagate through a medium, is a type of continuous transmitted sonic wave with a frequency of 16 Hz-20 MHz. It is accompanied by processes involving rapid energy transformations. The energy associated with shock waves has been harnessed and used for various applications in medical science. High-energy extracorporeal shock wave therapy is the most successful application of shock waves, and has been used to disintegrate urolithiasis for 30 years. At lower energy levels, however, shock waves have enhanced expression of vascular endothelial growth factor, endothelial nitric oxide synthase, proliferating cell nuclear antigen, chemoattractant factors and recruitment of progenitor cells; shock waves have also improved tissue regeneration. Low-energy shock wave therapy has been used clinically with musculoskeletal disorders, ischemic cardiovascular disorders and erectile dysfunction, through the mechanisms of neovascularization, anti-inflammation and tissue regeneration. Furthermore, low-energy shock waves have been proposed to temporarily increase tissue permeability and facilitate intravesical drug delivery. The present review article provides information on the basics of shock wave physics, mechanisms of action on the biological system and potential applications in functional urology. © 2017 The Japanese Urological Association.
The meaning of the wave function in search of the ontology of quantum mechanics
Gao, Shan
2017-01-01
At the heart of quantum mechanics lies the wave function, a powerful but mysterious mathematical object which has been a hot topic of debate from its earliest stages. Covering much of the recent debate and providing a comprehensive and critical review of competing approaches, this ambitious text provides new, decisive proof of the reality of the wave function. Aiming to make sense of the wave function in quantum mechanics and to find the ontological content of the theory, this book explores new ontological interpretations of the wave function in terms of random discontinuous motion of particles. Finally, the book investigates whether the suggested quantum ontology is complete in solving the measurement problem and if it should be revised in the relativistic domain. A timely addition to the literature on the foundations of quantum mechanics, this book is of value to students and researchers with an interest in the philosophy of physics. Presents a concise introduction to quantum mechanics, including the c...
Approximate analytical time-domain Green's functions for the Caputo fractional wave equation.
Kelly, James F; McGough, Robert J
2016-08-01
The Caputo fractional wave equation [Geophys. J. R. Astron. Soc. 13, 529-539 (1967)] models power-law attenuation and dispersion for both viscoelastic and ultrasound wave propagation. The Caputo model can be derived from an underlying fractional constitutive equation and is causal. In this study, an approximate analytical time-domain Green's function is derived for the Caputo equation in three dimensions (3D) for power law exponents greater than one. The Green's function consists of a shifted and scaled maximally skewed stable distribution multiplied by a spherical spreading factor 1/(4πR). The approximate one dimensional (1D) and two dimensional (2D) Green's functions are also computed in terms of stable distributions. Finally, this Green's function is decomposed into a loss component and a diffraction component, revealing that the Caputo wave equation may be approximated by a coupled lossless wave equation and a fractional diffusion equation.
National Research Council Canada - National Science Library
Banu Ünalmis Uzun
2017-01-01
We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals...
Extracting the Green's function of attenuating heterogeneous acoustic media from uncorrelated waves.
Snieder, Roel
2007-05-01
The Green's function of acoustic or elastic wave propagation can, for loss-less media, be retrieved by correlating the wave field that is excited by random sources and is recorded at two locations. Here the generalization of this idea to attenuating acoustic waves in an inhomogeneous medium is addressed, and it is shown that the Green's function can be retrieved from waves that are excited throughout the volume by spatially uncorrelated injection sources with a power spectrum that is proportional to the local dissipation rate. For a finite volume, one needs both volume sources and sources at the bounding surface for the extraction of the Green's functions. For the special case of a homogeneous attenuating medium defined over a finite volume, the phase and geometrical spreading of the Green's function is correctly retrieved when the volume sources are ignored, but the attenuation is not.
Structure of the channeling electrons wave functions under dynamical chaos conditions
Energy Technology Data Exchange (ETDEWEB)
Shul’ga, N.F. [National Science Center “Kharkov Institute of Physics and Technology”, 1, Akademicheskaya St., Kharkov 61108 (Ukraine); V.N. Karazin National University, 4, Svodody Sq., Kharkov 61022 (Ukraine); Syshchenko, V.V., E-mail: syshch@yandex.ru [Belgorod National Research University, 85, Pobedy St., Belgorod 308015 (Russian Federation); Tarnovsky, A.I. [Belgorod National Research University, 85, Pobedy St., Belgorod 308015 (Russian Federation); Isupov, A.Yu. [Laboratory of High Energy Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region (Russian Federation)
2016-03-01
The stationary wave functions of fast electrons axially channeling in the silicon crystal near [1 1 0] direction have been found numerically for integrable and non-integrable cases, for which the classical motion is regular and chaotic, respectively. The nodal structure of the wave functions in the quasi-classical region, where the energy levels density is high, is agreed with quantum chaos theory predictions.
Lee, Gibbeum; Cho, Yeunwoo
2018-01-01
A new semi-analytical approach is presented to solving the matrix eigenvalue problem or the integral equation in Karhunen-Loeve (K-L) representation of random data such as irregular ocean waves. Instead of direct numerical approach to this matrix eigenvalue problem, which may suffer from the computational inaccuracy for big data, a pair of integral and differential equations are considered, which are related to the so-called prolate spheroidal wave functions (PSWF). First, the PSWF is expressed as a summation of a small number of the analytical Legendre functions. After substituting them into the PSWF differential equation, a much smaller size matrix eigenvalue problem is obtained than the direct numerical K-L matrix eigenvalue problem. By solving this with a minimal numerical effort, the PSWF and the associated eigenvalue of the PSWF differential equation are obtained. Then, the eigenvalue of the PSWF integral equation is analytically expressed by the functional values of the PSWF and the eigenvalues obtained in the PSWF differential equation. Finally, the analytically expressed PSWFs and the eigenvalues in the PWSF integral equation are used to form the kernel matrix in the K-L integral equation for the representation of exemplary wave data such as ordinary irregular waves. It is found that, with the same accuracy, the required memory size of the present method is smaller than that of the direct numerical K-L representation and the computation time of the present method is shorter than that of the semi-analytical method based on the sinusoidal functions.
A second-order unconstrained optimization method for canonical-ensemble density-functional methods.
Nygaard, Cecilie R; Olsen, Jeppe
2013-03-07
A second order converging method of ensemble optimization (SOEO) in the framework of Kohn-Sham Density-Functional Theory is presented, where the energy is minimized with respect to an ensemble density matrix. It is general in the sense that the number of fractionally occupied orbitals is not predefined, but rather it is optimized by the algorithm. SOEO is a second order Newton-Raphson method of optimization, where both the form of the orbitals and the occupation numbers are optimized simultaneously. To keep the occupation numbers between zero and two, a set of occupation angles is defined, from which the occupation numbers are expressed as trigonometric functions. The total number of electrons is controlled by a built-in second order restriction of the Newton-Raphson equations, which can be deactivated in the case of a grand-canonical ensemble (where the total number of electrons is allowed to change). To test the optimization method, dissociation curves for diatomic carbon are produced using different functionals for the exchange-correlation energy. These curves show that SOEO favors symmetry broken pure-state solutions when using functionals with exact exchange such as Hartree-Fock and Becke three-parameter Lee-Yang-Parr. This is explained by an unphysical contribution to the exact exchange energy from interactions between fractional occupations. For functionals without exact exchange, such as local density approximation or Becke Lee-Yang-Parr, ensemble solutions are favored at interatomic distances larger than the equilibrium distance. Calculations on the chromium dimer are also discussed. They show that SOEO is able to converge to ensemble solutions for systems that are more complicated than diatomic carbon.
Modeling the Pulse Signal by Wave-Shape Function and Analyzing by Synchrosqueezing Transform.
Directory of Open Access Journals (Sweden)
Hau-Tieng Wu
Full Text Available We apply the recently developed adaptive non-harmonic model based on the wave-shape function, as well as the time-frequency analysis tool called synchrosqueezing transform (SST to model and analyze oscillatory physiological signals. To demonstrate how the model and algorithm work, we apply them to study the pulse wave signal. By extracting features called the spectral pulse signature, and based on functional regression, we characterize the hemodynamics from the radial pulse wave signals recorded by the sphygmomanometer. Analysis results suggest the potential of the proposed signal processing approach to extract health-related hemodynamics features.
Image-charge-induced localization of molecular orbitals at metal-molecule interfaces
DEFF Research Database (Denmark)
Strange, M.; Thygesen, K. S.
2012-01-01
-conjugated molecular wire in contact with a metal surface. We find that image charge effects pull the frontier molecular orbitals toward the metal surface, while orbitals with higher or lower energy are pushed away. This affects both the size of the energetic image charge shifts and the coupling of the individual......Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semiempirical model describing a pi...... orbitals to the metal substrate. Full diagonalization of the QP equation and, to some extent, self-consistency in the GW self-energy, is important to describe the effect, which is not captured by standard density functional theory or Hartree-Fock. These results should be important for the understanding...
Gluon fragmentation into a vector charmonium J/psi considering the effect of meson wave function
Directory of Open Access Journals (Sweden)
Seyed Mohammad Moosavi nejad
2017-05-01
Full Text Available Studying the production or decay processes of heavy quarkonia (the bound state of heavy quark-antiquark is a powerful tool to test our understanding of strong interaction dynamics and QCD theory. Fragmentation is the dominant production mechanism for heavy quarkonia with large transverse momentum. The fragmentation refers to the production process of a parton with high transverse momentum which subsequently decays into a heavy quarkonia. In all previous manuscript where the fragmentation functions of heavy mesons or baryons are calculated, authors have used the approximation of a Dirac delta function for the meson wave function. In the present paper by working in a perturbative QCD framework and by considering the effect of meson wave functions we calculate the fragmentation function of a gluon into a spin-triplet S-wave charmonium J/psi. To consider the real aspect of meson bound state we apply a mesonic wave function which is different of Dirac delta function and is a nonrelativistic limit of the Bethe-Salpeter equation. Finally, we present our numerical results and show that how the proposed wave function improves the previous results.
DEFF Research Database (Denmark)
Ibsen, Lars Bo
2008-01-01
Estimates for the amount of potential wave energy in the world range from 1-10 TW. The World Energy Council estimates that a potential 2TW of energy is available from the world’s oceans, which is the equivalent of twice the world’s electricity production. Whilst the recoverable resource is many...... times smaller it remains very high. For example, whilst there is enough potential wave power off the UK to supply the electricity demands several times over, the economically recoverable resource for the UK is estimated at 25% of current demand; a lot less, but a very substantial amount nonetheless....
Energy Technology Data Exchange (ETDEWEB)
Fang, Zongtang; Both, Johan; Li, Shenggang; Yue, Shuwen; Aprà, Edoardo; Keçeli, Murat; Wagner, Albert F.; Dixon, David A.
2016-08-09
The heats of formation and the normalized clustering energies (NCEs) for the group 4 and group 6 transition metal oxide (TMO) trimers and tetramers have been calculated by the Feller-Peterson-Dixon (FPD) method. The heats of formation predicted by the FPD method do not differ much from those previously derived from the NCEs at the CCSD(T)/aT level except for the CrO3 nanoclusters. New and improved heats of formation for Cr3O9 and Cr4O12 were obtained using PW91 orbitals instead of Hartree-Fock (HF) orbitals. Diffuse functions are necessary to predict accurate heats of formation. The fluoride affinities (FAs) are calculated with the CCSD(T) method. The relative energies (REs) of different isomers, NCEs, electron affinities (EAs), and FAs of (MO2)n ( M = Ti, Zr, Hf, n = 1 – 4 ) and (MO3)n ( M = Cr, Mo, W, n = 1 – 3) clusters have been benchmarked with 55 exchange-correlation DFT functionals including both pure and hybrid types. The absolute errors of the DFT results are mostly less than ±10 kcal/mol for the NCEs and the EAs, and less than ±15 kcal/mol for the FAs. Hybrid functionals usually perform better than the pure functionals for the REs and NCEs. The performance of the two types of functionals in predicting EAs and FAs is comparable. The B1B95 and PBE1PBE functionals provide reliable energetic properties for most isomers. Long range corrected pure functionals usually give poor FAs. The standard deviation of the absolute error is always close to the mean errors and the probability distributions of the DFT errors are often not Gaussian (normal). The breadth of the distribution of errors and the maximum probability are dependent on the energy property and the isomer.
Bayesian extraction of the parton distribution amplitude from the Bethe-Salpeter wave function
Gao, Fei; Chang, Lei; Liu, Yu-xin
2017-07-01
We propose a new numerical method to compute the parton distribution amplitude (PDA) from the Euclidean Bethe-Salpeter wave function. The essential step is to extract the weight function in the Nakanishi representation of the Bethe-Salpeter wave function in Euclidean space, which is an ill-posed inversion problem, via the maximum entropy method (MEM). The Nakanishi weight function as well as the corresponding light-front parton distribution amplitude (PDA) can be well determined. We confirm prior work on PDA computations, which was based on different methods.
Bayesian extraction of the parton distribution amplitude from the Bethe–Salpeter wave function
Directory of Open Access Journals (Sweden)
Fei Gao
2017-07-01
Full Text Available We propose a new numerical method to compute the parton distribution amplitude (PDA from the Euclidean Bethe–Salpeter wave function. The essential step is to extract the weight function in the Nakanishi representation of the Bethe–Salpeter wave function in Euclidean space, which is an ill-posed inversion problem, via the maximum entropy method (MEM. The Nakanishi weight function as well as the corresponding light-front parton distribution amplitude (PDA can be well determined. We confirm prior work on PDA computations, which was based on different methods.
Correlated Monte Carlo wave functions for the atoms He through Ne
Schmidt, K. E.; Moskowitz, J. W.
1990-09-01
We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.
Multi-level coupled cluster theory
Energy Technology Data Exchange (ETDEWEB)
Myhre, Rolf H.; Koch, Henrik, E-mail: henrik.koch@ntnu.no [Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim (Norway); Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305 (United States); Sánchez de Merás, Alfredo M. J. [Institute of Molecular Science, University of Valencia, ES-46980 Paterna, Valencia (Spain)
2014-12-14
We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and present proof of principle applications. The formalism is an essential tool in order to obtain size-intensive complexity in the calculation of local molecular properties.
Transition probabilities and radiative lifetimes of levels in F I
Energy Technology Data Exchange (ETDEWEB)
Celik, Gueltekin, E-mail: gultekin@selcuk.edu.tr; Dogan, Duygu; Ates, Sule; Taser, Mehmet
2012-07-15
The electric dipole transition probabilities and the lifetimes of excited levels have been calculated using the weakest bound electron potential model theory (WBEPMT) and the quantum defect orbital theory (QDOT) in atomic fluorine. In the calculations, many of transition arrays included both multiplet and fine-structure transitions are considered. We employed Numerical Coulomb Approximation (NCA) wave functions and numerical non-relativistic Hartree-Fock (NRHF) wave functions for expectation values of radii in determination of parameters. The necessary energy values have been taken from experimental energy data in the literature. The calculated transition probabilities and lifetimes have been compared with available theoretical and experimental results. A good agreement with results in literature has been obtained. Moreover, some transition probability and the lifetime values not existing in the literature for some highly excited levels have been obtained using these methods.
On the XFEL Schrödinger Equation: Highly Oscillatory Magnetic Potentials and Time Averaging
Antonelli, Paolo
2014-01-14
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. The electrons are supposed to move under the action of a time dependent, rapidly periodically oscillating electromagnetic potential. This can be considered a simplified effective single particle model for an X-ray free electron laser. We prove the existence and uniqueness for the Cauchy problem and the convergence of wave-functions to corresponding solutions of a Schrödinger equation with a time-averaged Coulomb potential in the high frequency limit for the oscillations of the electromagnetic potential. © 2014 Springer-Verlag Berlin Heidelberg.
Cheng, Jin; Yu, Kuang; Libisch, Florian; Dieterich, Johannes M; Carter, Emily A
2017-03-14
Quantum mechanical embedding theories partition a complex system into multiple spatial regions that can use different electronic structure methods within each, to optimize trade-offs between accuracy and cost. The present work incorporates accurate but expensive correlated wave function (CW) methods for a subsystem containing the phenomenon or feature of greatest interest, while self-consistently capturing quantum effects of the surroundings using fast but less accurate density functional theory (DFT) approximations. We recently proposed two embedding methods [for a review, see: Acc. Chem. Res. 2014 , 47 , 2768 ]: density functional embedding theory (DFET) and potential functional embedding theory (PFET). DFET provides a fast but non-self-consistent density-based embedding scheme, whereas PFET offers a more rigorous theoretical framework to perform fully self-consistent, variational CW/DFT calculations [as defined in part 1, CW/DFT means subsystem 1(2) is treated with CW(DFT) methods]. When originally presented, PFET was only tested at the DFT/DFT level of theory as a proof of principle within a planewave (PW) basis. Part 1 of this two-part series demonstrated that PFET can be made to work well with mixed Gaussian type orbital (GTO)/PW bases, as long as optimized GTO bases and consistent electron-ion potentials are employed throughout. Here in part 2 we conduct the first PFET calculations at the CW/DFT level and compare them to DFET and full CW benchmarks. We test the performance of PFET at the CW/DFT level for a variety of types of interactions (hydrogen bonding, metallic, and ionic). By introducing an intermediate CW/DFT embedding scheme denoted DFET/PFET, we show how PFET remedies different types of errors in DFET, serving as a more robust type of embedding theory.
A functional renormalization method for wave propagation in random media
Lamagna, Federico; Calzetta, Esteban
2017-08-01
We develop the exact renormalization group approach as a way to evaluate the effective speed of the propagation of a scalar wave in a medium with random inhomogeneities. We use the Martin-Siggia-Rose formalism to translate the problem into a non equilibrium field theory one, and then consider a sequence of models with a progressively lower infrared cutoff; in the limit where the cutoff is removed we recover the problem of interest. As a test of the formalism, we compute the effective dielectric constant of an homogeneous medium interspersed with randomly located, interpenetrating bubbles. A simple approximation to the renormalization group equations turns out to be equivalent to a self-consistent two-loops evaluation of the effective dielectric constant.
Propagation of ultrasonic Love waves in nonhomogeneous elastic functionally graded materials.
Kiełczyński, P; Szalewski, M; Balcerzak, A; Wieja, K
2016-02-01
This paper presents a theoretical study of the propagation behavior of ultrasonic Love waves in nonhomogeneous functionally graded elastic materials, which is a vital problem in the mechanics of solids. The elastic properties (shear modulus) of a semi-infinite elastic half-space vary monotonically with the depth (distance from the surface of the material). The Direct Sturm-Liouville Problem that describes the propagation of Love waves in nonhomogeneous elastic functionally graded materials is formulated and solved by using two methods: i.e., (1) Finite Difference Method, and (2) Haskell-Thompson Transfer Matrix Method. The dispersion curves of phase and group velocity of surface Love waves in inhomogeneous elastic graded materials are evaluated. The integral formula for the group velocity of Love waves in nonhomogeneous elastic graded materials has been established. The effect of elastic non-homogeneities on the dispersion curves of Love waves is discussed. Two Love wave waveguide structures are analyzed: (1) a nonhomogeneous elastic surface layer deposited on a homogeneous elastic substrate, and (2) a semi-infinite nonhomogeneous elastic half-space. Obtained in this work, the phase and group velocity dispersion curves of Love waves propagating in the considered nonhomogeneous elastic waveguides have not previously been reported in the scientific literature. The results of this paper may give a deeper insight into the nature of Love waves propagation in elastic nonhomogeneous functionally graded materials, and can provide theoretical guidance for the design and optimization of Love wave based devices. Copyright © 2015 Elsevier B.V. All rights reserved.
Kinetic theory for distribution functions of wave-particle interactions in plasmas.
Kominis, Y; Ram, A K; Hizanidis, K
2010-06-11
The evolution of a charged particle distribution function under the influence of coherent electromagnetic waves in a plasma is determined from kinetic theory. For coherent waves, the dynamical phase space of particles is an inhomogeneous mix of chaotic and regular orbits. The persistence of long time correlations between the particle motion and the phase of the waves invalidates any simplifying Markovian or statistical assumptions--the basis for usual quasilinear theories. The generalized formalism in this Letter leads to a hierarchy of evolution equations for the reduced distribution function. The evolution operators, in contrast to the quasilinear theories, are time dependent and nonsingular and include the rich phase space dynamics of particles interacting with coherent waves.
Basis of symmetric polynomials for many-boson light-front wave functions.
Chabysheva, Sophia S; Hiller, John R
2014-12-01
We provide an algorithm for the construction of orthonormal multivariate polynomials that are symmetric with respect to the interchange of any two coordinates on the unit hypercube and are constrained to the hyperplane where the sum of the coordinates is one. These polynomials form a basis for the expansion of bosonic light-front momentum-space wave functions, as functions of longitudinal momentum, where momentum conservation guarantees that the fractions are on the interval [0,1] and sum to one. This generalizes earlier work on three-boson wave functions to wave functions for arbitrarily many identical bosons. A simple application in two-dimensional ϕ(4) theory illustrates the use of these polynomials.
Baumeiste, K. J.
1983-01-01
A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.
Baumeister, K. J.
1983-01-01
A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.
Moorthi, P P; Gunasekaran, S; Swaminathan, S; Ramkumaar, G R
2015-02-25
A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.
Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory
Energy Technology Data Exchange (ETDEWEB)
Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)
2015-09-14
The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.
EFFICIENT COMPUTATION OF PROLATE SPHEROIDAL WAVE FUNCTIONS IN RADIO ASTRONOMICAL SOURCE MODELING
Noorishad, Parisa; Yatawatta, Sarod
2011-01-01
The application of orthonormal basis functions such as Prolate Spheroidal Wave Functions (PSWF) for accurate source modeling in radio astronomy has been comprehensively studied. They are of great importance for high fidelity, high dynamic range imaging with new radio telescopes as well as
Prolate Spheroidal Wave Functions, Quadrature, Interpolation, And Asymptotic Formulae
Xiao, H
2001-01-01
Whenever physical signals are measured or generated, the results tend to be band-limited (i.e. to have compactly supported Fourier transforms). Indeed, measurements of electromagnetic and acoustic data are band-limited due to the oscillatory character of the processes that have generated the quantities being measured. When the signals being measured come from heat propagation or diffusion processes, they are (practically speaking) band-limited, since the underlying physical processes operate as low- pass filters. The importance of band-limited functions has been recognized for hundreds of years; classical Fourier analysis can be viewed as an apparatus for dealing with such functions. When band-limited functions are defined on the whole line (or on the circle), classical tools are very satisfactory. However, in many cases, we are confronted with band- limited functions defined on intervals (or, more generally, on compact regions in R n). In this environment, standard tools based on polynomials are often effe...
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
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......) surface with plasmon energies deviating by less than 0.2 eV. Finally, the method is applied to study the influence of substrates on the plasmon excitations in graphene....
Energy Technology Data Exchange (ETDEWEB)
Valsson, Omar [Department of Chemistry and Applied Biosciences, ETH Zurich and Facoltà di Informatica, Instituto di Scienze Computationali, Università della Svizzera italiana, Via Giuseppe Buffi 13, CH-6900 Lugano (Switzerland); Filippi, Claudia, E-mail: c.filippi@utwente.nl [MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Casida, Mark E., E-mail: mark.casida@ujf-grenoble.fr [Laboratoire de Chimie Théorique, Département de Chimie Moléculaire (DCM), Institut de Chimie Moléculaire de Grenoble (ICMG), Université Joseph Fourier, Grenoble I, F-3801 Grenoble (France)
2015-04-14
The excited-state relaxation of retinal protonated Schiff bases (PSBs) is an important test case for biological applications of time-dependent (TD) density-functional theory (DFT). While well-known shortcomings of approximate TD-DFT might seem discouraging for application to PSB relaxation, progress continues to be made in the development of new functionals and of criteria allowing problematic excitations to be identified within the framework of TD-DFT itself. Furthermore, experimental and theoretical ab initio advances have recently lead to a revised understanding of retinal PSB photochemistry, calling for a reappraisal of the performance of TD-DFT in describing this prototypical photoactive system. Here, we re-investigate the performance of functionals in (TD-)DFT calculations in light of these new benchmark results, which we extend to larger PSB models. We focus on the ability of the functionals to describe primarily the early skeletal relaxation of the chromophore and investigate how far along the out-of-plane pathways these functionals are able to describe the subsequent rotation around formal single and double bonds. Conventional global hybrid and range-separated hybrid functionals are investigated as the presence of Hartree-Fock exchange reduces problems with charge-transfer excitations as determined by the Peach-Benfield-Helgaker-Tozer Λ criterion and by comparison with multi-reference perturbation theory results. While we confirm that most functionals cannot render the complex photobehavior of the retinal PSB, do we also observe that LC-BLYP gives the best description of the initial part of the photoreaction.
Yu, Haoyu; He, Xiao; Truhlar, Donald G.; Donald G. Truhlar Team
The accuracy of Kohn-Sham density functional theory depends on the exchange-correlation functional. Local functionals depending on only the density (ρ) , density gradient (grad), and possibly kinetic energy density (τ) have been popular because of their low cost and simplicity, but the most successful functionals for chemistry have involved nonlocal Hartree-Fock exchange (hybrid functionals). We have designed a new meta gradient approximation called MN15-L and a new hybrid meta gradient approximation called MN15 and tested them systematically for 17 absolute atomic energies, 51 noncovalent interaction energies, 56 data on transition metal atoms and molecules, and for 298 other atomic and molecular energetic data, including main-group and transition metal bond energies, ionization potentials, proton affinities, reaction barrier heights, hydrocarbon thermochemistry, excitation energies, and isomerization energies. When compared with 84 previous density MN15 and MN15-L give respectively the smallest and second smallest mean unsigned errors (MUEs, in kcal/mol) on all 422 data with errors for the 4 subsets above being: MN15: 6, 0.26, 4.4, 1.6; MN15-L: 7, 0.45, 4.3, 2.0. Third best: M06: 4, 0.35, 7.7, 2.2. Best previous local functional: M06-L: 7, 0.42, 6.0, 3.5. Other popular functionals: B3LYP: 18, 0.82, 8.2, 4.3; HSE06: 33, 0.58, 8.8, 3.6; TPSS: 18, 0.89, 7.25, 5.0; PBE, 47, 0.88, 9.1, 6.0. MN15-L also performs well for solid-state cohesive energies. This research is supported by the U.S. Department of Energy and inorganic catalyst design center from university of Minnesota.
Moradi Kurdestany, Jamshid
Motivated by the current interest in the understanding of the Mott insulators away from half filling, observed in many perovskite oxides, we study the Mott metal-insulator transition in the doped Hubbard-Holstein model using the Hatree-Fock and slave-Boson approaches. The model contains both the Coulomb and the electron-lattice interactions, which are important ingredients in the physics of the perovskite oxides. In contrast to the half-filled Hubbard model, which always results in a single phase (either metallic or insulating), our results show that away from half-filling, a mixed phase of metallic and insulating regions occur.As the dopant concentration is increased, the metallic part progressively grows in volume, until it exceeds the percolation threshold, leading to percolative conduction. This happens above a critical dopant concentration, which, depending on the strength of the electron-lattice interaction, can be a significant fraction of unity. This means that the material could be insulating even for a substantial amount of doping, in contrast with the Nagaoka theorem, where a single hole destroys the insulating behavior of the half-filled Hubbard model. Our theory provides a framework for the understanding of the density-driven MIT observed in many complex oxides.
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...... is governed by the temperature of the thermal phase state and tau is proportional to t. We use the JWKB method to solve the inverse spectral problem for a general logarithmic energy spectrum; that is, we determine a family of potentials giving rise to such a spectrum. For large distances, all potentials...
Symmetric multivariate polynomials as a basis for three-boson light-front wave functions.
Chabysheva, Sophia S; Elliott, Blair; Hiller, John R
2013-12-01
We develop a polynomial basis to be used in numerical calculations of light-front Fock-space wave functions. Such wave functions typically depend on longitudinal momentum fractions that sum to unity. For three particles, this constraint limits the two remaining independent momentum fractions to a triangle, for which the three momentum fractions act as barycentric coordinates. For three identical bosons, the wave function must be symmetric with respect to all three momentum fractions. Therefore, as a basis, we construct polynomials in two variables on a triangle that are symmetric with respect to the interchange of any two barycentric coordinates. We find that, through the fifth order, the polynomial is unique at each order, and, in general, these polynomials can be constructed from products of powers of the second- and third-order polynomials. The use of such a basis is illustrated in a calculation of a light-front wave function in two-dimensional ϕ(4) theory; the polynomial basis performs much better than the plane-wave basis used in discrete light-cone quantization.
Off-Shell Photon Longitudinal Light-Cone Wave Function at Leading Twist
Zhu, Kai; Liu, Jueping; Yu, Ran
The leading twist longitudinal virtual photon light-cone wave function, ϕγ‖(u, P2), is calculated within the framework of the low-energy effective theory arising from the instanton model of QCD vacuum. Corresponding to the non-perturbative effects at low-energy scale, a suitable regularization scale T is fixed by analysing the differential behavior of the photon wave function on the internal transverse momentum cut-off in the light-cone frame. The coupling constant, Fγ(P2), of the quark-antiquark vector current to the virtual photon state is also obtained by imposing the normalization condition. The feature of the obtained photon wave function has been discussed at the end as well as the coupling constant.
Trial wave functions for a composite Fermi liquid on a torus
Fremling, M.; Moran, N.; Slingerland, J. K.; Simon, S. H.
2018-01-01
We study the two-dimensional electron gas in a magnetic field at filling fraction ν =1/2 . At this filling the system is in a gapless state which can be interpreted as a Fermi liquid of composite fermions. We construct trial wave functions for the system on a torus, based on this idea, and numerically compare these to exact wave functions for small systems found by exact diagonalization. We find that the trial wave functions give an excellent description of the ground state of the system, as well as its charged excitations, in all momentum sectors. We analyze the dispersion of the composite fermions and the Berry phase associated with dragging a single fermion around the Fermi surface and comment on the implications of our results for the current debate on whether composite fermions are Dirac fermions.
Casanova, David; Krylov, Anna I.
2016-01-01
A new method for quantifying the contributions of local excitation, charge resonance, and multiexciton configurations in correlated wave functions of multichromophoric systems is presented. The approach relies on fragment-localized orbitals and employs spin correlators. Its utility is illustrated by calculations on model clusters of hydrogen, ethylene, and tetracene molecules using adiabatic restricted-active-space configuration interaction wave functions. In addition to the wave function analysis, this approach provides a basis for a simple state-specific energy correction accounting for insufficient description of electron correlation. The decomposition scheme also allows one to compute energies of the diabatic states of the local excitonic, charge-resonance, and multi-excitonic character. The new method provides insight into electronic structure of multichromophoric systems and delivers valuable reference data for validating excitonic models.
Hilaire, Stéphane; Goriely, Stéphane; Péru, Sophie; Lechaftois, François; Deloncle, Isabelle; Martini, Marco
2017-09-01
Dipole excitations of nuclei are crucial since they play an important role in nuclear reaction modeling in connection with the photoabsorption and the radiative capture processes. We present here results for the gamma-ray strength function obtained in large-scale axially-symmetric deformed quasiparticle (qp) random phase approximations approach using the finite-range Gogny force, with a particular emphasis on the E1 mode. The convergence with respect to the number of harmonic oscillator shells adopted and the cut-off introduced in the 2-quasiparticle excitation energy space is analyzed. The microscopic nature of our self-consistent Hartree-Fock-Bogoliubov plus QRPA (HFB+QRPA) calculation has unfortunately to be broken, some phenomenological corrections being needed to take into account effects beyond the standard 2-qp QRPA excitations and the coupling between the single-particle and low-lying collective phonon degrees of freedom. The corresponding phenomenological parameters are adjusted on experimental photoabsorption data. In such a procedure, a rather satisfactory description of experimental data is obtained. To study the sensitivity of these phenomenological corrections on the extrapolation, both at low energies and towards exotic neutron-rich nuclei, three different prescriptions are considered. They are shown to lead to rather similar predictions of the E1 strength at low energies as well as for exotic neutron-rich nuclei. The Gogny-HFB+QRPA strength is finally applied to the calculation of radiative neutron capture cross sections and the predictions compared with those obtained with more traditional Lorentzian-type approaches.
Yum, H N; Jang, Y J; Liu, X; Shahriar, M S
2012-08-13
In a white light cavity (WLC), the group velocity is superluminal over a finite bandwidth. For a WLC-based data buffering system we recently proposed, it is important to visualize the behavior of pulses inside such a cavity. The conventional plane wave transfer functions, valid only over space that is translationally invariant, cannot be used for the space inside WLC or any cavity, which is translationally variant. Here, we develop the plane wave spatio temporal transfer function (PWSTTF) method to solve this problem, and produce visual representations of a Gaussian input pulse incident on a WLC, for all times and positions.
Hartle-Hawking wave function and large-scale power suppression of CMB
Yeom, Dong-han
2018-01-01
In this presentation, we first describe the Hartle-Hawking wave function in the Euclidean path integral approach. After we introduce perturbations to the background instanton solution, following the formalism developed by Halliwell-Hawking and Laflamme, one can obtain the scale-invariant power spectrum for small-scales. We further emphasize that the Hartle-Hawking wave function can explain the large-scale power suppression by choosing suitable potential parameters, where this will be a possible window to confirm or falsify models of quantum cosmology. Finally, we further comment on possible future applications, e.g., Euclidean wormholes, which can result in distinct signatures to the power spectrum.
Relativistic treatment of pion wave functions in the annihilation p¯ p→ π- π+
El-Bennich, B.; Kloet, W. M.
2004-09-01
Quark model intrinsic wave functions of highly energetic pions in the reaction p¯ p→ π- π+ are subjected to a relativistic treatment. The annihilation is described in a constituent quark model with A2 and R2 flavor-flux topology, and the annihilated quark-antiquark pairs are in 3P0 and 3S1 states. We study the effects of pure Lorentz transformations on the antiquark and quark spatial wave functions and their respective spinors in the pion. The modified quark geometry of the pion has considerable impact on the angular dependence of the annihilation mechanisms.
Transfer function and near-field detection of evanescent waves
DEFF Research Database (Denmark)
Radko, Ylia P.; Bozhevolnyi, Sergey I.; Gregersen, Niels
2006-01-01
for the transfer function, which is derived by introducing an effective pointof (dipolelike) detection inside the probe tip. It is found to be possible to fit reasonably well both the experimental and the simulation data for evanescent field components, implying that the developed approximation of the near-field...... of collection and illumination modes. Making use of a collection near-field microscope with a similar fiber tip illuminated by an evanescent field, we measure the collected power as a function of the field spatial frequency in different polarization configurations. Considering a two-dimensional probe...... configuration, numerical simulations of detection efficiency based on the eigenmode expansion technique are carried out for different tip apex angles. The detection roll-off for high spatial frequencies observed in the experiment and obtained during the simulations is fitted using a simple expression...
Interacting relativistic quantum dynamics for multi-time wave functions
Directory of Open Access Journals (Sweden)
Lienert Matthias
2016-01-01
Full Text Available In this paper, we report on recent progress about a rigorous and manifestly covariant interacting model for two Dirac particles in 1+1 dimensions [9, 10]. It is formulated using the multi-time formalism of Dirac, Tomonaga and Schwinger. The mechanism of interaction is a relativistic generalization of contact interactions, and it is achieved going beyond the usual functional-analytic Hamiltonian method.
Wave function properties of a single and a system of magnetic flux tube(s) oscillations
Esmaeili, Shahriar; Nasiri, Mojtaba; Dadashi, Neda; Safari, Hossein
2016-10-01
In this study, the properties of wave functions of the MHD oscillations for a single and a system of straight flux tubes are investigated. Magnetic flux tubes with a straight magnetic field and longitudinal density stratification were considered in zero-β approximation. A single three-dimensional wave equation (eigenvalue problem) is solved for longitudinal component of the perturbed magnetic field using the finite element method. Wave functions (eigenfunction of wave equation) of the MHD oscillations are categorized into sausage, kink, helical kink, and fluting modes. Exact recognition of the wave functions and the frequencies of oscillations can be used in coronal seismology and also helps to the future high-resolution instruments that would be designed for studying the properties of the solar loop oscillations in details. The properties of collective oscillations of nonidentical and identical system of flux tubes and their interactions are studied. The ratios of frequencies, the oscillation frequencies of a system of flux tubes to their equivalent monolithic tube (ω sys/ω mono), are obtained between 0.748 and 0.841 for a system of nonidentical tubes, whereas the related ratios of frequencies for a system of identical flux tubes are fluctuated around 0.761.
Configuration interaction of hydropathic waves enables ubiquitin functionality
Allan, Douglas C.; Phillips, J. C.
2018-02-01
Ubiquitin, discovered less than 50 years ago, tags thousands of diseased proteins for destruction. It is small (only 76 amino acids), and is found unchanged in mammals, birds, fish and even worms. Key features of its functionality are identified here using critical point thermodynamic scaling theory. These include Fano interference between first- and second-order elements of correlated long-range globular surface shape transitions. Comparison with its closest relative, 76 amino acid Nedd8, shows that the latter lacks these features. A cracked elastic network model is proposed for the common target shared by many diseased proteins.
Grimme, Stefan; Steinmetz, Marc
2013-10-14
A benchmark set of 25 rotational constants measured in the gas phase for nine molecules (termed ROT25) was compiled from available experimental data. The medium-sized molecules with 18-35 atoms cover common (bio)organic structure motifs including hydrogen bonding and flexible side chains. They were each considered in a single conformation. The experimental B0 values were back-corrected to reference equilibrium rotational constants (Be) by computation of the vibrational corrections ΔBvib. Various density functional theory (DFT) methods and Hartree-Fock with and without dispersion corrections as well as MP2 type methods and semi-empirical quantum chemical approaches are investigated. The ROT25 benchmark tests their ability to describe covalent bond lengths, longer inter-atomic distances, and the relative orientation of functional groups (intramolecular non-covalent interactions). In general, dispersion corrections to DFT and HF increase Be values (shrink molecular size) significantly by about 0.5-1.5% thereby in general improving agreement with the reference data. Regarding DFT methods, the overall accuracy of the optimized structures roughly follows the 'Jacobs ladder' classification scheme, i.e., it decreases in the series double-hybrid > (meta)hybrid > (meta)GGA > LDA. With B2PLYP-D3, SCS-MP2, B3LYP-D3/NL, or PW6B95-D3 methods and extended QZVP (def2-TZVP) AO basis sets, Be values, accurate to about 0.3-0.6 (0.5-1)% on average, can be computed routinely. The accuracy of B2PLYP-D3/QZVP with a mean deviation of only 3 MHz and a standard deviation of 0.24% is exceptional and we recommend this method when highly accurate structures are required or for problematic conformer assignments. The correlation effects for three inter-atomic distance regimes (covalent, medium-range, long) and the performance of minimal basis set (semi-empirical) methods are discussed.
Deformed shell model study of event rates for WIMP-73Ge scattering
Sahu, R.; Kota, V. K. B.
2017-12-01
The event detection rates for the Weakly Interacting Massive Particles (WIMP) (a dark matter candidate) are calculated with 73Ge as the detector. The calculations are performed within the deformed shell model (DSM) based on Hartree-Fock states. First, the energy levels and magnetic moment for the ground state and two low-lying positive parity states for this nucleus are calculated and compared with experiment. The agreement is quite satisfactory. Then the nuclear wave functions are used to investigate the elastic and inelastic scattering of WIMP from 73Ge; inelastic scattering, especially for the 9/2+ → 5/2+ transition, is studied for the first time. The nuclear structure factors which are independent of supersymmetric model are also calculated as a function of WIMP mass. The event rates are calculated for a given set of nucleonic current parameters. The calculation shows that 73Ge is a good detector for detecting dark matter.
Theoretical analysis for the specific heat and thermal parameters of solid C60
Soto, J. R.; Calles, A.; Castro, J. J.
1997-08-01
We present the results of a theoretical analysis for the thermal parameters and phonon contribution to the specific heat in solid C60. The phonon contribution to the specific heat is calculated through the solution of the corresponding dynamical matrix, for different points in the Brillouin zone, and the construccion of the partial and generalized phonon density of states. The force constants are obtained from a first principle calculation, using a SCF Hartree-Fock wave function from the Gaussian 92 program. The thermal parameters reported are the effective temperatures and vibrational amplitudes as a function of temperature. Using this model we present a parametization scheme in order to reproduce the general behaviour of the experimental specific heat for these materials.
Functional data analytic approach of modeling ECG T-wave shape to measure cardiovascular behavior
Zhou, Yingchun; 10.1214/09-AOAS273
2010-01-01
The T-wave of an electrocardiogram (ECG) represents the ventricular repolarization that is critical in restoration of the heart muscle to a pre-contractile state prior to the next beat. Alterations in the T-wave reflect various cardiac conditions; and links between abnormal (prolonged) ventricular repolarization and malignant arrhythmias have been documented. Cardiac safety testing prior to approval of any new drug currently relies on two points of the ECG waveform: onset of the Q-wave and termination of the T-wave; and only a few beats are measured. Using functional data analysis, a statistical approach extracts a common shape for each subject (reference curve) from a sequence of beats, and then models the deviation of each curve in the sequence from that reference curve as a four-dimensional vector. The representation can be used to distinguish differences between beats or to model shape changes in a subject's T-wave over time. This model provides physically interpretable parameters characterizing T-wave sh...
Functional connectivity between brain areas estimated by analysis of gamma waves.
Kheiri, Farshad; Bragin, Anatol; Engel, Jerome
2013-04-15
The goal of this study is to investigate functional connectivity between different brain regions by analyzing the temporal relationship of the maxima of gamma waves recorded in multiple brain areas. Local field potentials were recorded from motor cortex, hippocampus, entorhinal cortex and piriform cortex of rats. Gamma activity was filtered and separated into two bands; high (65-90Hz) and low (30-55Hz) gamma. Maxima for gamma activity waves were detected and functional connectivity between different brain regions was determined using Shannon entropy for perievent histograms for each pair channels. Significant Shannon entropy values were reported as connectivity factors. We defined a connectivity matrix based the connectivity factors between different regions. We found that maxima of low and high frequency gamma occur in strong temporal relationship between some brain areas, indicating the existence of functional connections between these areas. The spatial pattern of functional connections between brain areas was different for slow wave sleep and waking states. However for each behavioral state in the same animal the pattern of functional connections was stable over time within 30min of continuous analysis and over a 5 day period. With the same electrode montage the pattern of functional connectivity varied from one subject to another. Analysis of the temporal relationship of maxima of gamma waves between various brain areas could be a useful tool for investigation of functional connections between these brain areas. This approach could be applied for analysis of functional alterations occurring in these connections during different behavioral tasks and during processes related to learning and memory. The specificity in the connectivity pattern from one subject to another can be explained by the existence of unique functional networks for each subject. Copyright © 2013 Elsevier B.V. All rights reserved.
Do the generalized Fock-state wave functions have some relations ...
Indian Academy of Sciences (India)
Jeong Ryeol Choi et al the theory of quantum mechanics is introduced due to the comparative differences between the classical and quantum descriptions of physical systems [14]. In this paper, we shall investigate whether the generalized Fock-state wave functions have some relations with CIC for mechanical systems.
Influence of wetting layer wave functions on carrier capture in quantum dots
DEFF Research Database (Denmark)
Kristensen, Philip Trøst; Markussen, Troels; Tromborg, Bjarne
2005-01-01
This work numerically solves the effective mass Schrodinger equation and shows that the capture times are strongly influenced by details of the continuum states not accounted for by the approximate wave functions. Results show that calculations of capture time for phonon mediated carrier capture...
Fracchia, F.; Filippi, Claudia; Amovilli, C.
2012-01-01
We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localized orbitals and designed to describe complex potential energy surfaces of molecular systems for use in quantum Monte Carlo (QMC). Inspired by the generalized valence bond formalism, we elaborate a
On the excited state wave functions of Dirac fermions in the random ...
Indian Academy of Sciences (India)
In the last decade, it was shown that the Liouville field theory is an effective theory of Dirac fermions in the random gauge potential (FRGP). We show that the Dirac wave functions in FRGP can be written in terms of descendents of the Liouville vertex operator. In the quasiclassical approximation of the Liouville theory, our ...
Frequency-Domain Green's Functions for Radar Waves in Heterogeneous 2.5D Media
Green’s functions for radar waves propagating in heterogeneous media may be calculated in the frequency domain using a hybrid of two numerical methods. The model is defined in the Cartesian coordinate system, and its electromagnetic properties may vary in the x and z directions, ...
Three-Dimensional Visualization of Wave Functions for Rotating Molecule: Plot of Spherical Harmonics
Nagaoka, Shin-ichi; Teramae, Hiroyuki; Nagashima, Umpei
2013-01-01
At an early stage of learning quantum chemistry, undergraduate students usually encounter the concepts of the particle in a box, the harmonic oscillator, and then the particle on a sphere. Rotational levels of a diatomic molecule can be well approximated by the energy levels of the particle on a sphere. Wave functions for the particle in a…
Propriety of Approximation for Calculations of Nuclear Matrix Elements by Woods-Saxon Wave Functions
Utamuratov, R K; Nasirov, A K
2005-01-01
Single-particle matrix elements of nucleon transfer were calculated by Woods--Saxon potential wave functions and results are compared with ones calculated by spherical well approximation. The application of the approximation of the mean-field of nuclei at heavy-ion collisions by the spherical well, which is widely used in the model based on dinuclear concept, is proved.
Structural and vibrational spectral studies on hydrogen bonded salts ...
Indian Academy of Sciences (India)
compounds were optimized with the Density Functional Theory (DFT) using B3LYP function and the Hartree-. Fock (HF) level with a6-311++G(d ... which have more importance in the areas of molecular recognition, crystal engineering ... acceptor sites, viz., nitrogen and chlorine atoms in the present case. The present work ...
Energy Technology Data Exchange (ETDEWEB)
Pittel, S. [Bartol Research Institute and Department of Physics and Astronomy, University of Delaware, Newark, 19716 Delaware (United States); Dussel, G. G. [Departamento de Fisica J.J. Giambiagi, Universidad de Buenos Aires, 1428 Buenos Aires (Argentina); Dukelsky, J.; Sarriguren, P. [Instituto de Estructura de la Materia, CSIC, Serrano 123, 28006 Madrid (Spain)
2008-12-15
We describe recent efforts to study Cooper pairs in atomic nuclei. We consider a self-consistent Hartree Fock mean field for the even Sm isotopes and compare results based on three treatments of pairing correlations: a BCS treatment, a number-projected BCS treatment and an exact treatment using the Richardson Ansatz. Significant differences are seen in the pairing correlation energies. Furthermore, because it does not average over the properties of the fermion pairs, the Richardson solution permits a more meaningful definition of the Cooper wave function and of the fraction of pairs that are collective. Our results confirm that only a few pairs near the Fermi surface in realistic atomic nuclei are collective. (Author)
Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes
Hallmen, P. P.; Köppl, C.; Rauhut, G.; Stoll, H.; van Slageren, J.
2017-10-01
Ab initio calculations of crystal field splittings and magnetic properties of lanthanide complexes are usually performed using state-averaged complete active space self-consistent field (CASSCF) calculations and a subsequent spin-orbit calculation mixing the CASSCF wave functions (CASSCF/state interaction with spin-orbit coupling). Because this approach becomes very time-consuming for large molecules, simplifications have been proposed in the literature to determine the state-averaged orbitals by configuration-averaged Hartree-Fock (CAHF) instead of CASSCF. We present an approach which is an extension of the CAHF method. We combine the techniques of local density fitting with CAHF and achieve a significant speedup compared to CASSCF without loss in accuracy. To assess the performance of our method, we apply it to three well-known molecules, namely, Er[N(SiMe3)2]3, Er(trensal), and the double-decker (NBu4)+ [Er(Pc)2]-.
DEFF Research Database (Denmark)
Iliaš, M.; Jensen, Hans Jørgen Aagaard; Bast, R.
2013-01-01
The use of magnetic-field dependent London atomic orbitals, also called gauge including atomic orbitals, is known to be an efficient choice for accurate non-relativistic calculations of magnetisabilities. In this work, the appropriate formulas were extended and implemented in the framework...... 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...... better convergence of magnetisabilities with respect to the basis set size is observed compared to calculations employing a common gauge origin. In fact, it is mandatory to use London atomic orbitals unless you want to use ridiculously large basis sets. Relativistic effects on magnetisabilities are found...
Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points
Bučinský, Lukáš
2014-06-01
The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.
Fundamental and excited states of F-type centres in MgSiO{sub 3} perovskite
Energy Technology Data Exchange (ETDEWEB)
Stashans, Arvids, E-mail: arvids@utpl.edu.e [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Piedra, Lorena; Briceno, Tamara [Grupo de Fisicoquimica de Materiales, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador); Escuela de Geologia y Minas, Universidad Tecnica Particular de Loja, Apartado 11-01-608, Loja (Ecuador)
2010-10-15
Quantum-chemical modelling based on the Hartree-Fock methodology and a periodic supercell model is done to study oxygen vacancy and F-type centres in the perovskite-type MgSiO{sub 3} crystal. The equilibrium geometry of defects is obtained, confirming the importance of electrostatic interaction in determination of atomic shifts. The calculated relaxation energies due to the defect formation are between 8 and 10 eV, thus evidencing favourability in the occurrence of such defects. The wave functions describing both F{sup +} and F centres are rather diffuse and the point defects are not well localised within the oxygen vacancy region. The {Delta} SCF computed absorption energies due to the F-type centres fall well within the ultraviolet spectrum, between 136 and 254 nm for the F{sup +} centre and between 163 and 248 nm for the F centre.
Double-beta decay with emission of single free electron
Babič, A.; Štefánik, D.; Krivoruchenko, M. I.; Šimkovic, F.
2017-10-01
We study a new mode of the neutrinoless and two-neutrino double-beta decays in which one of the electrons is emitted from the atom, while the other is directly produced in one of the available s1/2 or p1/2 subshells of the daughter ion. We calculate the phase-space factors, estimate the half-lives and derive the single-electron spectra for 0+ → 0+ ground-state nuclear transitions of the most relevant double-beta-decay isotopes: 48Ca, 76Ge, 82Se, 100Mo, 136Xe and 150Nd. The relativistic electron wave functions are evaluated at the nuclear radius by means of the multiconfiguration Dirac-Hartree-Fock package Grasp2K. We discuss the prospects for detecting these new modes in the tracking-and-calorimetry experiments NEMO-3 and SuperNEMO.
Energy Technology Data Exchange (ETDEWEB)
Singh, S.; Chandra, R.; Rath, P.K. [University of Lucknow, Department of Physics, Lucknow (India); Raina, P.K. [IIT, Department of Physics and Meteorology, Kharagpur (India); Hirsch, J.G. [Universidad Nacional Autonoma de Mexico, Instituto de Ciencias Nucleares, A.P. 70-543, Mexico (Mexico)
2007-09-15
The two-neutrino double-beta decay of {sup 124,126}Xe, {sup 128,} {sup 130}Te,{sup 130,132}Ba and {sup 150}Nd isotopes is studied in the Projected Hartree-Fock-Bogoliubov (PHFB) model. Theoretical 2 {nu} {beta}{sup -}{beta}{sup -} half-lives of {sup 128,130}Te, and {sup 150}Nd isotopes, and 2{nu}{beta}{sup +}{beta}{sup +}, 2 {nu} {beta}{sup +}EC and 2{nu}ECEC for {sup 124,126}Xe and {sup 130,132}Ba nuclei are presented. Calculated quadrupolar transition probabilities B(E2:0{sup +}{yields}2{sup +}), static quadrupole moments and g-factors in the parent and daughter nuclei reproduce the experimental information, validating the reliability of the model wave functions. The anticorrelation between nuclear deformation and the nuclear transition matrix element M{sub 2{nu}} is confirmed. (orig.)
Spontaneous formation of bright solitons in self-localized impurities in Bose-Einstein condensates
Boudjemâa, Abdelâali
2016-04-01
We study the formation of bright solitons in the impurity component of Bose-Einstein condensate-impurity mixture by using the time-dependent Hartree-Fock-Bogoliubov theory. While we assume the boson-boson and impurity-boson interactions to be effectively repulsive, their character can be changed spontaneously from repulsive to attractive in the presence of strong anomalous correlations. In such a regime the impurity component becomes a system of effectively attractive atoms leading automatically to the generation of bright solitons. We find that this soliton decays at higher temperatures due to the dissipation induced by the impurity-host and host-host interactions. We show that after a sudden increase of the impurity-boson strength a train of bright solitons is produced and this can be interpreted in terms of the modulational instability of the time-dependent impurity wave function.
Modern physics for scientists and engineers
Morrison, John C
2015-01-01
The second edition of Modern Physics for Scientists and Engineers is intended for a first course in modern physics. Beginning with a brief and focused account of the historical events leading to the formulation of modern quantum theory, later chapters delve into the underlying physics. Streamlined content, chapters on semiconductors, Dirac equation and quantum field theory, as well as a robust pedagogy and ancillary package, including an accompanying website with computer applets, assist students in learning the essential material. The applets provide a realistic description of the energy levels and wave functions of electrons in atoms and crystals. The Hartree-Fock and ABINIT applets are valuable tools for studying the properties of atoms and semiconductors.
Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals
Evarestov, Robert A
2007-01-01
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion o...
Gilbert, Kenneth E
2015-01-01
The original formulation of the Green's function parabolic equation (GFPE) can have numerical accuracy problems for large normalized surface impedances. To solve the accuracy problem, an improved form of the GFPE has been developed. The improved GFPE formulation is similar to the original formulation, but it has the surface-wave pole "subtracted." The improved GFPE is shown to be accurate for surface impedances varying over 2 orders of magnitude, with the largest having a magnitude exceeding 1000. Also, the improved formulation is slightly faster than the original formulation because the surface-wave component does not have to be computed separately.
Yordanova, Juliana; Kirov, Roumen; Verleger, Rolf; Kolev, Vasil
2017-11-03
Co-existent sleep spindles and slow waves have been viewed as a mechanism for offline information processing. Here we explored if the temporal synchronization between slow waves and spindle activity during slow wave sleep (SWS) in humans was modulated by preceding functional activations during pre-sleep learning. We activated differentially the left and right hemisphere before sleep by using a lateralized variant of serial response time task (SRTT) and verified these inter-hemispheric differences by analysing alpha and beta electroencephalographic (EEG) activities during learning. The stability and timing of coupling between positive and negative phases of slow waves and sleep spindle activity during SWS were quantified. Spindle activity was temporally synchronized with both positive (up-state) and negative (down-state) slow half waves. Synchronization of only the fast spindle activity was laterally asymmetric after learning, corresponding to hemisphere-specific activations before sleep. However, the down state was associated with decoupling, whereas the up-state was associated with increased coupling of fast spindle activity over the pre-activated hemisphere. These observations provide original evidence that (1) the temporal grouping of fast spindles by slow waves is a dynamic property of human SWS modulated by functional pre-sleep activation patterns, and (2) fast spindles synchronized by slow waves are functionally distinct.
Wave based analysis of the Green's function for a layered cylindrical shell.
Magliula, Elizabeth A; McDaniel, J Gregory
2012-07-01
Cylindrical shells composed of concentric layers may be designed to affect the way that elastic waves are generated and propagated, particularly when some layers are anisotropic. To aid the design process, the present work develops a wave based analysis of the Green's function for a layered cylindrical shell in which the response is given as a sum of waves propagating in the axial coordinate. The analysis assumes linear Hookean materials for each layer. It uses finite element discretizations in the radial coordinate and Fourier series expansions in the circumferential coordinate, leading to linear equations in the axial wavenumber domain that relate shell displacements and forces. Inversion to the axial domain is accomplished via a state-space formulation that is evaluated using residue integration. The resulting expression for the Green's function for each circumferential harmonic is a summation over the natural waves of the shell. The finite element discretization in the radial direction allows the approach to be used for arbitrarily thick shells. The approach is benchmarked to results from an isotropic shell and numerical examples are given for a shell composed of a fiber-reinforced material. The numerical examples illustrate the effect of fiber orientation on the Green's function.
A Proton-Cyclotron Wave Storm Generated by Unstable Proton Distribution Functions in the Solar Wind
Wicks, R. T.; Alexander, R. L.; Stevens, M.; Wilson, L. B., III; Moya, P. S.; Vinas, A.; Jian, L. K.; Roberts, D. A.; O’Modhrain, S.; Gilbert, J. A.;
2016-01-01
We use audification of 0.092 seconds cadence magnetometer data from the Wind spacecraft to identify waves with amplitudes greater than 0.1 nanoteslas near the ion gyrofrequency (approximately 0.1 hertz) with duration longer than 1 hour during 2008. We present one of the most common types of event for a case study and find it to be a proton-cyclotron wave storm, coinciding with highly radial magnetic field and a suprathermal proton beam close in density to the core distribution itself. Using linear Vlasov analysis, we conclude that the long-duration, large-amplitude waves are generated by the instability of the proton distribution function. The origin of the beam is unknown, but the radial field period is found in the trailing edge of a fast solar wind stream and resembles other events thought to be caused by magnetic field footpoint motion or interchange reconnection between coronal holes and closed field lines in the corona.
Heavy quark fragmentation functions for D-wave quarkonium and charmed beauty mesons
Energy Technology Data Exchange (ETDEWEB)
Cheung, K. [Texas Univ., Austin, TX (United States). Center for Particle Physics; Yuan, T.C. [Univ. of California, Davis, CA (United States). Davis Inst. for High Energy Physics
1995-09-01
At the large transverse momentum region, the production of heavy-heavy bound-states such as charmonium, bottomonium, and {anti b}c mesons in high energy e{sup +}e{sup {minus}} and hadronic collisions is dominated by parton fragmentation. The authors calculate the heavy quark fragmentation functions into the D-wave quarkonium and {anti b}c mesons to leading order in the strong coupling constant and in the non-relativistic expansion. In the {anti b}c meson case, one set of its D-wave states is expected to lie below the open flavor threshold. The total fragmentation probability for a {anti b} antiquark to split into the D-wave {anti b}c mesons is about 2 {times} 10{sup {minus}5}, which implies that only 2% of the total pseudo-scalar ground state B{sub c} comes from the cascades of these orbitally excited states.
Trend Extraction in Functional Data of Amplitudes of R and T Waves in Exercise Electrocardiogram
Cammarota, Camillo; Curione, Mario
The amplitudes of R and T waves of the electrocardiogram (ECG) recorded during the exercise test show both large inter- and intra-individual variability in response to stress. We analyze a dataset of 65 normal subjects undergoing ambulatory test. We model the dataset of R and T series in the framework of functional data, assuming that the individual series are realizations of a non-stationary process, centered at the population trend. We test the time variability of this trend computing a simultaneous confidence band and the zero crossing of its derivative. The analysis shows that the amplitudes of the R and T waves have opposite responses to stress, consisting respectively in a bump and a dip at the early recovery stage. Our findings support the existence of a relationship between R and T wave amplitudes and respectively diastolic and systolic ventricular volumes.
Mehrkash, Milad; Azhari, Mojtaba; Mirdamadi, Hamid Reza
2014-01-01
The importance of elastic wave propagation problem in plates arises from the application of ultrasonic elastic waves in non-destructive evaluation of plate-like structures. However, precise study and analysis of acoustic guided waves especially in non-homogeneous waveguides such as functionally graded plates are so complicated that exact elastodynamic methods are rarely employed in practical applications. Thus, the simple approximate plate theories have attracted much interest for the calculation of wave fields in FGM plates. Therefore, in the current research, the classical plate theory (CPT), first-order shear deformation theory (FSDT) and third-order shear deformation theory (TSDT) are used to obtain the transient responses of flexural waves in FGM plates subjected to transverse impulsive loadings. Moreover, comparing the results with those based on a well recognized hybrid numerical method (HNM), we examine the accuracy of the plate theories for several plates of various thicknesses under excitations of different frequencies. The material properties of the plate are assumed to vary across the plate thickness according to a simple power-law distribution in terms of volume fractions of constituents. In all analyses, spatial Fourier transform together with modal analysis are applied to compute displacement responses of the plates. A comparison of the results demonstrates the reliability ranges of the approximate plate theories for elastic wave propagation analysis in FGM plates. Furthermore, based on various examples, it is shown that whenever the plate theories are used within the appropriate ranges of plate thickness and frequency content, solution process in wave number-time domain based on modal analysis approach is not only sufficient but also efficient for finding the transient waveforms in FGM plates. Copyright © 2013 Elsevier B.V. All rights reserved.
Singh, J. S.
2014-09-01
Infrared (IR) and Raman spectra of uracil and 5-aminouracil have been recorded and analyzed between the region 200-4000 cm-1. The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Using the Becke’s exchange in conjunction with Lee-Yang-Parr’s correlation functional and Becke’s three-parameter hybrid method (B3LYP), the ab initio and DFT calculations were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-aminouracil by employing Gaussian-03 program. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. In quantum chemical calculations, the most of B3LYP/6-311++G** vibrational frequencies are in the excellent agreement with available experimental assignments and helped in the reassignments of some fundamental vibrational modes. On the basis of calculated results, the assignments of some missing frequencies in the experimental study are proposed. Assuming under the Cs point group for both molecules, the distribution of normal mode of vibrations between the two species as planar (a‧) and non-planar (a″) are given by 25a‧ + 11a″, of which 30 modes (21a‧ + 9a″) correspond to the uracil moiety and 6 modes (4a‧ + 2a″) to the NH2 group. Kekule ring stretching mode is found to be comparatively higher frequency magnitude than the mode of uracil due to the involvement of hydrogen bonding of amino group. But, the ring breathing is found to be lower frequency magnitude compared to those for uracil which could be due to mass effect of the NH2 group in place of the hydrogen atom. All other bands have also been assigned different fundamentals/overtones/combinations.
Stellar electron-capture rates on nuclei based on Skyrme functionals
Directory of Open Access Journals (Sweden)
Fantina A. F.
2014-03-01
Full Text Available In this work, electron-capture rates on nuclei for stellar conditions are calculated for Ni isotopes, using a self-consistent microscopic model based on the finite-temperature Skyrme Hartree-Fock plus finite-temperature charge-exchange random-phase approximation approach. The results of the calculations show that electron-capture rates obtained either with different Skyrme sets or with different available models can differ by up to a few orders of magnitude.
Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media
Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.
2009-01-01
Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.
Snyder, D
2002-01-01
A straightforward explanation of fundamental tenets of quantum mechanics concerning the wave function results in the thesis that the quantum mechanical wave function is a link between human cognition and the physical world. The reticence on the part of physicists to adopt this thesis is discussed. A comparison is made to the behaviorists' consideration of mind, and the historical roots of how the problem concerning the quantum mechanical wave function arose are discussed. The basis for an empirical demonstration that the wave function is a link between human cognition and the physical world is provided through developing an experiment using methodology from psychology and physics. Based on research in psychology and physics that relied on this methodology, it is likely that Einstein, Podolsky, and Rosen's theoretical result that mutually exclusive wave functions can simultaneously apply to the same concrete physical circumstances can be implemented on an empirical level.
Majorana wave-function oscillations, fermion parity switches, and disorder in Kitaev chains
Hegde, Suraj S.; Vishveshwara, Smitha
2016-09-01
We study the decay and oscillations of Majorana fermion wave functions and ground-state (GS) fermion parity in one-dimensional topological superconducting lattice systems. Using a Majorana transfer matrix method, we find that Majorana wave-function properties are encoded in the associated Lyapunov exponent, which in turn is the sum of two independent components: a "superconducting component," which characterizes the gap induced decay, and the "normal component," which determines the oscillations and response to chemical potential configurations. The topological phase transition separating phases with and without Majorana end modes is seen to be a cancellation of these two components. We show that Majorana wave-function oscillations are completely determined by an underlying nonsuperconducting tight-binding model and are solely responsible for GS fermion parity switches in finite-sized systems. These observations enable us to analytically chart out wave-function oscillations, the resultant GS parity configuration as a function of parameter space in uniform wires, and special parity switch points where degenerate zero energy Majorana modes are restored in spite of finite size effects. For disordered wires, we find that band oscillations are completely washed out leading to a second localization length for the Majorana mode and the remnant oscillations are randomized as per Anderson localization physics in normal systems. Our transfer matrix method further allows us to (i) reproduce known results on the scaling of midgap Majorana states and demonstrate the origin of its log-normal distribution, (ii) identify contrasting behavior of disorder-dependent GS parity switches for the cases of even versus odd number of lattice sites, and (iii) chart out the GS parity configuration and associated parity switch points as a function of disorder strength.
Born total ionisation cross sections: An algebraic computing program using Maple
Bartlett, Philip L.; Stelbovics, Andris T.
2003-08-01
The software described in this paper uses the Maple algebraic computing environment to calculate an analytic form for the matrix element of the plane-wave Born approximation of the electron-impact ionisation of an atomic orbital, with arbitrary orbital and angular momentum quantum numbers. The atomic orbitals are approximated by Hartree-Fock Slater functions, and the ejected electron is modelled by a hydrogenic Coulomb wave, made orthogonal to all occupied orbitals of the target atom. Clenshaw-Curtis integration techniques are then used to calculate the total ionisation cross-section. For improved performance, the numerical integrations are performed using FORTRAN by automatically converting the analytic matrix element for each orbital into a FORTRAN subroutine. The results compare favourably with experimental data for a wide range of elements, including the transition metals, with excellent convergence at high energies. Program summaryTitle of program: BIX Catalogue identifier:ADRZ Program summary URL:http://www.cpc.cs.qub.ac.uk/cpc/summaries/ADRZ Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Computers: Platform independent Operating systems: Tested on DEC Alpha Unix, Windows NT 4.0 and Windows XP Professional Edition Programming language used: Maple V Release 5.1 and FORTRAN 90 Memory required: 256 MB No. of processors used: 1 No. of bytes in distributed program, including test data, etc.:61754 Distributed format:tar gzip file Keywords: Born approximation, electron-impact ionisation cross-section, Maple, Hartree-Fock Nature of physical problem: Calculates the total electron impact ionisation cross-section for neutral and ionised atomic species using the first-Born approximation. The scattered electron is modelled by a plane wave, and the ejected electron is modelled by a hydrogenic Coulomb wave, which is made orthogonal to all occupied atomic orbitals, and the atomic orbitals are approximated by Hartree-Fock Slater
Ab initio and DFT study of Octanitrocubane. | Ejuh | Journal of the ...
African Journals Online (AJOL)
The molecular stability, structure, dipole moment, charge transfer, polarizability and energy of Octonitrocubane have been studied by using ab- initio Quantum Mechanical calculations. We have used the Restricted Hartree-Fock (RHF) and density functional Becke3LYP (B3LYP) theories by employing 6-31G, 6- 31++G** and ...
Open-ended response theory with polarizable embedding
DEFF Research Database (Denmark)
Steindal, Arnfinn Hykkerud; Beerepoot, Maarten T P; Ringholm, Magnus
2016-01-01
We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-th...
African Journals Online (AJOL)
pc
(HOMO) and lowest unoccupied molecular orbital energy (LUMO) are very popular quantum chemical parameters. ... quantum mechanical calculations at the Restricted. Hartree-Fock (RHF) and Density Functional Theory ... amount of energy is needed to break them. On the other hand, at both levels of theory, the bonds.
Distributed Gaussian basis sets : Variationally optimized s-type sets for H-2, LiH, and BH
Glushkov, VN; Wilson, S
2002-01-01
Distributed basis sets of s-type Gaussian functions are determined by invoking the variation principle for the Hartree-Fock ground states of the H-2, LiH, and BH molecules at their respective experimental equilibrium geometries. The calculated energy expectation values supported by these finite
THEORETICAL STUDY (AB INITIO AND DFT METHODS) ON ...
African Journals Online (AJOL)
Theoretical study on acidic dissociation constant of xylenol orange in aqueous solution. Bull. Chem. Soc. Ethiop. 2017, 31(1). 129 modeled. Hartree-Fock ab initio and density functional geometry optimizations were performed with the Gaussian 09 program. The optimizations were done using HF/6-31+G(d) method. The.
Glushkov, VN; Wilson, S
2004-01-01
Distributed basis sets of s-type Gaussian functions are determined by invoking the variation principle for the restricted open-shell matrix Hartree-Fock ground states of the open-shell molecular systems HeH and BeH for nuclear separations of 1.500 bohr and 2.500 bohr, respectively. The calculated
RHF and DFT study of the optimized molecular structure and atomic ...
African Journals Online (AJOL)
Restricted HartreeFock (RHF) and Density Functional Theory (DFT) studies were carried out on the organic semi conductor material Pentacene. 6-31G and 6-31G* basis sets were used to optimize the molecule and compute the charge distribution at both levels of theory. The results show that the Carbon-Hydrogen bonds in ...
effect of side chain length on the stability and structural properties of 3
African Journals Online (AJOL)
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PROPERTIES OF 3-(2',5'-DIALKOXYPHENYL)THIOPHENES: A THEORETICAL. STUDY ... applications of these materials in various electronic devices such as solar cells, electrochromic displays (ECD), light ... Hartree-Fock (HF) and Density Functional Theory (DFT) methods to understand the difference in stabilities and ...
Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions
Visscher, L; Dyall, KG
1997-01-01
Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The
Energy Technology Data Exchange (ETDEWEB)
Egger, Reinhold [Institut fuer Theoretische Physik, Heinrich-Heine-Universitaet, Universitaetsstrasse 1, D-40225 Duesseldorf (Germany); De Martino, Alessandro [Institut fuer Theoretische Physik, Universitaet zu Koeln, Zuelpicher Strasse 77, D-50937 Koeln (Germany); Siedentop, Heinz; Stockmeyer, Edgardo, E-mail: egger@thphy.uni-duesseldorf.d, E-mail: ademarti@thp.uni-koeln.d, E-mail: h.s@lmu.d, E-mail: stock@math.lmu.d [Mathematisches Institut, Ludwigs-Maximilians-Universitaet Muenchen, Theresienstrasse 39, D-80333 Muenchen (Germany)
2010-05-28
We study the energy of quasi-particles in graphene within the Hartree-Fock approximation. The quasi-particles are confined via an inhomogeneous magnetic field and interact via the Coulomb potential. We show that the associated functional has a minimizer and determines the stability conditions for the N-particle problem in such a graphene quantum dot.
Nunes, Stacie S.; Sulaiman, S.; Sahoo, N.; Das, T. P.; Frank, M.; Kreische, W.; Nielsen, K. B.
1996-06-01
Time Differential Perturbed Angular Distribution (TDPAD) measurements of the nuclear quadrupole hyperfine parameters for 19F* implanted into amorphous, polycrystalline and crystalline silicon and germanium are reported and reviewed. Two signals are observed in the crystalline materials (≈ 35 and 23 MHz in silicon, ≈ 33 and 27 MHz in germanium) while only one is detected in the amorphous and polycrystalline samples (≈ 22 MHz in silicon, ≈ 27 in germanium). Impurity sites in these materials were modeled using a Hartree-Fock cluster procedure. The Intrabond, Antibond, and Substitutional sites in the bulk were studied in both silicon and germanium. The ATOP and Intrabond Surface sites were also studied in silicon and the results extended to germa-nium. Lattice relaxation effects were incorporated by employing a geometry optimization method to obtain minimum energy configurations for the clusters modelling each site. The electronic wave functions were obtained for each optimized cluster by applying Unresctricted Hartree-Fock theory, and these wave functions were used to calculate the nuclear quadrupole hyperfine parameters at the site of the fluorine nucleus. Comparison of the theoretical hyperfine parameters to the experimental values indicates that 19F* located in the Intrabond and Intrabond surface sites could readily explain the higher frequency signal that has been observed. 19F* in the Antibond and the surface ATOP sites yield hyperfine parameters consistent with the low frequency signal observed in the crystalline materials and the single signal observed in the amorphous (or polycrystalline) materials. Examina-tion of these two sites, in view of other available experimental evidence including the temperature dependence of the TDPAD signals, leads to the conclusion that the lower frequency signal is due to 19F* implants which have come to rest at the site of dangling bonds in the bulk. These dangling bonds are created as a result of damage generated in the
Non-dipolar Wilson links for transverse-momentum-dependent wave functions
Energy Technology Data Exchange (ETDEWEB)
Li, Hsiang-nan [Institute of Physics, Academia Sinica,Taipei, Taiwan 115 (China); Department of Physics, National Cheng-Kung University,Tainan, Taiwan 701 (China); Department of Physics, National Tsing-Hua University,Hsinchu, Taiwan 300 (China); Wang, Yu-Ming [Institut für Theoretische Teilchenphysik und Kosmologie RWTH Aachen,D-52056 Aachen (Germany); Physik Department T31, James-Franck-Straße, Technische Universität München,D-85748 Garching (Germany)
2015-06-03
We propose a new definition of a transverse-momentum-dependent (TMD) wave function with simpler soft subtraction for k{sub T} factorization of hard exclusive processes. The un-subtracted wave function involves two pieces of non-light-like Wilson links oriented in different directions, so that the rapidity singularity appearing in usual k{sub T} factorization is regularized, and the pinched singularity from Wilson-link self-energy corrections is alleviated to a logarithmic one. In particular no soft function is needed, when the two pieces of Wilson links are orthogonal to each other. We show explicitly at one-loop level that the simpler definition with the non-dipolar Wilson links exhibits the same infrared behavior as the one with the dipolar Wilson links and complicated soft subtraction. It is pointed out that both definitions reduce to the naive TMD wave function as the non-light-like Wilson links approach to the light cone. Their equivalence is then extended to all orders by considering the evolution in the Wilson-link rapidity.
Peach, Robert C
2009-10-01
The Green's function or boundary element method (BEM) is the best available technique for rigorous surface acoustic wave (SAW) device analysis. However, its computational cost usually means that it cannot be applied directly to devices with complex, nonperiodic electrode structures. In this paper, approximate forms for the Green's function are employed. They are based on rigorous representations, they can represent the Green's function to any required degree of accuracy, and they can be applied to any type of substrate and acoustic wave. The use of this type of approximation for practical device analysis is considered, and computational procedures are presented that can exploit the special approximate Green's function structure. It is shown that highly efficient computational algorithms can be constructed, in which the computational effort increases linearly with the number of electrodes in the device. These methods can be applied to any type of device structure, and they do not require any empirically derived parameters. The practical application of the methods is illustrated by examples of longitudinally coupled resonator filter (LCRF) designs implemented using leaky wave cuts of lithium tantalate. Agreement between theory and experiment is excellent, even for devices of this complexity.
Reduced density matrix functional theory at finite temperature
Energy Technology Data Exchange (ETDEWEB)
Baldsiefen, Tim
2012-10-15
iteratively construct approximate functionals for FT-RDMFT. The minimization of the corresponding first-order functional is shown to be equivalent to a solution of the finite-temperature Hartree-Fock (FT-HF) equations. We then present a self-consistent minimization scheme, much like the Kohn-Sham minimization scheme in DFT, and show that it can also be employed to effectively and efficiently minimize functionals from RDMFT. Finally, we investigate the temperature-dependent homogeneous electron gas (HEG), employing various techniques which include finite-temperature many-body perturbation theory (FT-MBPT) and FT-RDMFT. We focus on the description of the magnetic phase diagram and the temperaturedependent quasi-particle spectrum for collinear as well as chiral spin configurations.
Energy Technology Data Exchange (ETDEWEB)
Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische
1996-01-01
The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.
Form Factors and Wave Functions of Vector Mesons in Holographic QCD
Energy Technology Data Exchange (ETDEWEB)
Hovhannes R. Grigoryan; Anatoly V. Radyushkin
2007-07-01
Within the framework of a holographic dual model of QCD, we develop a formalism for calculating form factors of vector mesons. We show that the holographic bound states can be described not only in terms of eigenfunctions of the equation of motion, but also in terms of conjugate wave functions that are close analogues of quantum-mechanical bound state wave functions. We derive a generalized VMD representation for form factors, and find a very specific VMD pattern, in which form factors are essentially given by contributions due to the first two bound states in the Q^2-channel. We calculate electric radius of the \\rho-meson, finding the value < r_\\rho^2>_C = 0.53 fm^2.
High energy QCD at NLO: from light-cone wave function to JIMWLK evolution
Lublinsky, Michael; Mulian, Yair
2017-05-01
Soft components of the light cone wave-function of a fast moving projectile hadron is computed in perturbation theory to the third order in QCD coupling constant. At this order, the Fock space of the soft modes consists of one-gluon, two-gluon, and a quark-antiquark states. The hard component of the wave-function acts as a non-Abelian background field for the soft modes and is represented by a valence charge distribution that accounts for non-linear density effects in the projectile. When scattered off a dense target, the diagonal element of the S-matrix reveals the Hamiltonian of high energy evolution, the JIMWLK Hamiltonian. This way we provide a new direct derivation of the JIMWLK Hamiltonian at the Next-to-Leading Order.
Joint resummation for pion wave function and pion transition form factor
Energy Technology Data Exchange (ETDEWEB)
Li, Hsiang-nan [Institute of Physics, Academia Sinica,Academia Rd., Taipei, Taiwan 115 (China); Department of Physics, National Cheng-Kung University,University Rd., Tainan, Taiwan 701 (China); Department of Physics, National Tsing-Hua University,Kuang-Fu Rd., Hsinchu, Taiwan 300 (China); Shen, Yue-Long [College of Information Science and Engineering, Ocean University of China,Songling Rd, Qingdao, Shandong 266100 (China); Wang, Yu-Ming [Institut für Theoretische Teilchenphysik und Kosmologie RWTH Aachen,Physikzentrum Otto-Blumenthal-Straße, D-52056 Aachen (Germany); Physik Department T31, Technische Universität München,James-Franck-Straße, D-85748 Garching (Germany)
2014-01-03
We construct an evolution equation for the pion wave function in the k{sub T} factorization formalism, whose solution sums the mixed logarithm ln xln k{sub T} to all orders, with x (k{sub T}) being a parton momentum fraction (transverse momentum). This joint resummation induces strong suppression of the pion wave function in the small x and large b regions, b being the impact parameter conjugate to k{sub T}, and improves the applicability of perturbative QCD to hard exclusive processes. The above effect is similar to those from the conventional threshold resummation for the double logarithm ln{sup 2} x and the conventional k{sub T} resummation for ln{sup 2} k{sub T}. Combining the evolution equation for the hard kernel, we are able to organize all large logarithms in the γ{sup ∗}π{sup 0}→γ scattering, and to establish a scheme-independent k{sub T} factorization formula. It will be shown that the significance of next-to-leading-order contributions and saturation behaviors of this process at high energy differ from those under the conventional resummations. It implies that QCD logarithmic corrections to a process must be handled appropriately, before its data are used to extract a hadron wave function. Our predictions for the involved pion transition form factor, derived under the joint resummation and the input of a non-asymptotic pion wave function with the second Gegenbauer moment a{sub 2}=0.05, match reasonably well the CLEO, BaBar, and Belle data.
Time-dependent density-functional theory in the projector augmented-wave method
DEFF Research Database (Denmark)
Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri
2008-01-01
We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we...... surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method....
On the excited state wave functions of Dirac fermions in the random ...
Indian Academy of Sciences (India)
In the RMT approach, the distribution functions for the wave func- tions' amplitude (i.e. p(t)) are derived by means of RMT. It depends only on the global symmetry of the ensemble and has a chi-square form. The asymptotic form of p(t) in 2D samples for L ≪ ξ was found using the renormalization group and replica techniques ...
Two Variations On The Theme Of The Wave Function Of The Universe
Nitti, F
2005-01-01
In this work, we analyze two different aspects of the formulation of Quantum Gravity using the Wave Function of the Universe approach. In Part I we search for a way to define nonperturbatively the wave function, in the context of gravity in 2+1 dimensions, making use of the conjectured duality between the latter and 2-d conformal field theory on the spacetime boundary. In the pure gravity case, it has been known that the Wheeler-DeWitt equation, that formally defines the wave function, can be interpreted as a Ward identity for the boundary theory, which in this case can be identified with a model with affine sl(2, R) invariance. We try to extend this method to the general case when gravity is coupled to matter. What makes this possible is our finding that there exist a boundary affine sl(2, R) algebra structure also in the most general case: any two dimensional conformal field theory can be universally embedded into a larger structure that carries an action for that algebra. Part II has a more phenomenologica...
Lee, Ji-Hyun; Lee, Sangyong; Choi, SeokJoo; Choi, Yoon-Hee; Lee, Kwansub
2017-01-01
[Purpose] The purpose of this study was to identify the effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis. [Subjects and Methods] Twenty patients with degenerative knee arthritis were divided into a conservative physical therapy group (n=10) and an extracorporeal shock wave therapy group (n=10). Both groups received general conservative physical therapy, and the extracorporeal shock wave therapy was additionally treated with ext...
Singh, J. S.
2014-01-01
Raman (200-4000 cm-1) and FT-IR (400-4000 cm-1) spectra of uracil and 5-halogenated uracils (5-X-uracils; X = F, Cl, Br, I) have been recorded and analyzed in the range 200-4000 cm-1. The optimized molecular geometries, atomic polar tensor (APT) charges and vibrational characteristics have been studied theoretically using restricted Hartree-Fock (RHF) and density functional theory (DFT) methods. Ab initio and DFT calculations [using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional and Becke's three-parameter hybrid method (B3LYP)] were carried out to study the optimized molecular fundamental vibrational frequencies for uracil and 5-halogenated uracils by employing Gaussian-03 program. Gauss View software was used to make the vibrational analysis. Raman and IR spectra have been computed theoretically for the uracil and 5-halogenated molecules. The fundamental vibrational frequencies along with their corresponding intensities in IR and Raman activities and depolarization ratios of the Raman lines have also been calculated using the RHF and DFT methods employing different basis sets. Quantum chemical calculations helped in the reassignments of some fundamental vibrational modes. Most of the B3LYP/6-311++G∗∗ vibrational frequencies are in excellent agreement with available experimental assignments. The ring breathing and kekule stretching modes are found to lower magnitudes compared to those for uracil which could be due to mass effect of halogen atom in place of the hydrogen atom. The C-X (X = F, Cl, Br, I) stretching frequency is distinctly separated from the CH/NH ring stretching frequencies on the pyrimidine ring. All other bands have also been assigned different fundamentals/overtones/combinations.
Acute effect of alcohol intake on sine-wave Cartesian and polar contrast sensitivity functions.
Cavalcanti-Galdino, M K; Silva, J A da; Mendes, L C; Santos, N A da; Simas, M L B
2014-04-01
The aim of this study was to assess contrast sensitivity for angular frequency stimuli as well as for sine-wave gratings in adults under the effect of acute ingestion of alcohol. We measured the contrast sensitivity function (CSF) for gratings of 0.25, 1.25, 2.5, 4, 10, and 20 cycles per degree of visual angle (cpd) as well as for angular frequency stimuli of 1, 2, 4, 24, 48, and 96 cycles/360°. Twenty adults free of ocular diseases, with normal or corrected-to-normal visual acuity, and no history of alcoholism were enrolled in two experimental groups: 1) no alcohol intake (control group) and 2) alcohol ingestion (experimental group). The average concentration of alcohol in the experimental group was set to about 0.08%. We used a paradigm involving a forced-choice method. Maximum sensitivity to contrast for sine-wave gratings in the two groups occurred at 4 cpd sine-wave gratings and at 24 and 48 cycles/360° for angular frequency stimuli. Significant changes in contrast sensitivity were observed after alcohol intake compared with the control condition at spatial frequency of 4 cpd and 1, 24, and 48 cycles/360° for angular frequency stimuli. Alcohol intake seems to affect the processing of sine-wave gratings at maximum sensitivity and at the low and high frequency ends for angular frequency stimuli, both under photopic luminance conditions.
Mitri, Farid
2014-11-01
The generalized theory of resonance scattering (GTRS) by an elastic spherical target in acoustics is extended to describe the arbitrary scattering of a finite beam using the addition theorem for the spherical wave functions of the first kind under a translation of the coordinate origin. The advantage of the proposed method over the standard discrete spherical harmonics transform previously used in the GTRS formalism is the computation of the off-axial beam-shape coefficients (BSCs) stemming from a closed-form partial-wave series expansion representing the axial BSCs in spherical coordinates. With this general method, the arbitrary acoustical scattering can be evaluated for any particle shape and size, whether the particle is partially or completely illuminated by the incident beam. Numerical examples for the axial and off-axial resonance scattering from an elastic sphere placed arbitrarily in the field of a finite circular piston transducer with uniform vibration are provided. Moreover, the 3-D resonance directivity patterns illustrate the theory and reveal some properties of the scattering. Numerous applications involving the scattering phenomenon in imaging, particle manipulation, and the characterization of multiphase flows can benefit from the present analysis because all physically realizable beams radiate acoustical waves from finite transducers as opposed to waves of infinite extent.
Acute effect of alcohol intake on sine-wave Cartesian and polar contrast sensitivity functions
Directory of Open Access Journals (Sweden)
M.K. Cavalcanti-Galdino
2014-04-01
Full Text Available The aim of this study was to assess contrast sensitivity for angular frequency stimuli as well as for sine-wave gratings in adults under the effect of acute ingestion of alcohol. We measured the contrast sensitivity function (CSF for gratings of 0.25, 1.25, 2.5, 4, 10, and 20 cycles per degree of visual angle (cpd as well as for angular frequency stimuli of 1, 2, 4, 24, 48, and 96 cycles/360°. Twenty adults free of ocular diseases, with normal or corrected-to-normal visual acuity, and no history of alcoholism were enrolled in two experimental groups: 1 no alcohol intake (control group and 2 alcohol ingestion (experimental group. The average concentration of alcohol in the experimental group was set to about 0.08%. We used a paradigm involving a forced-choice method. Maximum sensitivity to contrast for sine-wave gratings in the two groups occurred at 4 cpd sine-wave gratings and at 24 and 48 cycles/360° for angular frequency stimuli. Significant changes in contrast sensitivity were observed after alcohol intake compared with the control condition at spatial frequency of 4 cpd and 1, 24, and 48 cycles/360° for angular frequency stimuli. Alcohol intake seems to affect the processing of sine-wave gratings at maximum sensitivity and at the low and high frequency ends for angular frequency stimuli, both under photopic luminance conditions.
Tamaru, S.; Bain, J. A.; Kryder, M. H.; Ricketts, D. S.
2011-08-01
This paper presents the two-dimensional (2D) Green’s function (GF) of magnetostatic surface waves (MSSWs) in real space and the frequency domain, i.e., the spatial propagation pattern of MSSWs emitted by a point wave source in a tangentially magnetized slab geometry, including the effect of finite damping. The theory first derives an inhomogeneous differential equation of the spin system under a magnetostatic approximation. This equation is translated into a Sturm-Liouville problem by introducing a Hermitian operator, and solved by the eigenfunction expansion technique, which yields an integral expression of the GF in the form of a 2D inverse Fourier transform. The obtained GF demonstrates various features characteristic of MSSWs, such as strongly anisotropic propagation, angular confinement of energy flow from the wave source whose limit angle is defined as the critical angle for the group velocity θg, and semicaustic beams along θg. We then calculate the 1D spatial profiles and 2D diffraction patterns of MSSW propagation by convolving the GF with various wave source distributions, and compare them with experimental results observed on a tangentially magnetized Permalloy film. Comparison between these numerical and experimental results shows excellent agreement.
Energy Technology Data Exchange (ETDEWEB)
Feuerstein, B.; Moshammer, R.; Ullrich, J. [Freiburg Univ. (Germany); Schulz, M
2001-07-01
Recently, a new method of analysing electron correlations based on intensity interferometry has been applied to double ionization of He and Ne by fast ion impact [1]. The data reveal sensitively correlation effects while they appear to be very insensitive to the collision dynamics. In order to analyse the role of the initial state electron correlation a statistically defined correlation function based on intensity interferometry was calculated for the ground state of He. In a comparative study of model wave functions we demonstrate that correlation can be considered from a statistical point of view which offers a new tool to study correlation effects in many-particle systems. (orig.)
Feuerstein, B.; Schulz, M.; Moshammer, R.; Ullrich, J.
Recently, a new method of analysing electron correlations based on intensity interferometry has been applied to double ionization of He and Ne by fast ion impact [1]. The data reveal sensitively correlation effects while they appear to be very insensitive to the collision dynamics. In order to analyse the role of the initial state electron correlation a statistically defined correlation function based on intensity interferometry was calculated for the ground state of He. In a comparative study of model wave functions we demonstrate that correlation can be considered from a statistical point of view which offers a new tool to study correlation effects in many-particle systems.
The s-Wave Neutron Strength Function in the Deformed Region
Izumi, FURUOYA; Ryuzo, NAKASIMA; Department of Physics, Hosei University
1983-01-01
The effect of the doorway states on the s-wave neutron strength function of the deformed nucleus is examined. It is found that the shape of the 4-s giant resonance in the strength function is reproduced fairly well by both effects of the doorway states and the coupled channels. In particular, the irregular hump ranging from A=160 to A=170 cannot be interpreted by coupled channel calculation alone but by additional effect of the doorway states. As an example of the isotopic trend, the numerica...
Energy Technology Data Exchange (ETDEWEB)
Warehime, Michael, E-mail: mickwarehime@gmail.com [Chemical Physics Program, University of Maryland, College Park, Maryland 20742 (United States); Johnson, Erin R., E-mail: ejohnson29@ucmerced.edu [Chemistry and Chemical Biology, University of California, Merced, Merced, California 95343 (United States); Kłos, Jacek, E-mail: jklos@umd.edu [Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742 (United States)
2015-01-14
We report new potential energy surfaces for the ground state Ar–NO(X{sup 2}Π) van der Waals system calculated using the unrestricted Hartree-Fock (UHF) method with the addition of the Becke-Roussel correlation functional and exchange-hole dipole moment dispersion correction (XDM). We compare UHFBR-XDM surfaces and those previously reported by Alexander from coupled cluster CCSD(T) calculations [J. Chem. Phys. 111, 7426 (1999)]. The bound states of Ar–NO have been investigated with these new UHFBR-XDM surfaces, including relative energy-level spacing, adiabatic bender states and wave functions, and spectroscopic data. These results have been found to be in good agreement with calculations based on the CCSD(T) PESs. These new PESs are used to investigate the inelastic scattering of NO(X) by Ar. Full close-coupling integral cross sections at collision energies of 442 cm{sup −1}, 1774 cm{sup −1} and differential cross sections at collision energy of 530 cm{sup −1} were determined for transitions out of the lowest NO(X) rotational level (j = ω = 1/2,f). These cross sections are in good agreement with those calculated with CCSD(T) and accordingly in good agreement with the most recent initial and final state resolved experimental data. The UHFBR-XDM scheme yields high-quality potential surfaces with computational cost comparable to the Hartree-Fock method and our results may serve as a benchmark for application of this scheme to collisions between larger molecules.
Approximate Green's function representations for the analysis of SAW and leaky wave devices.
Peach, Robert C
2009-10-01
The Green's function or boundary element method (BEM) is the preferred technique for rigorous SAW device analysis. However, because of its computational cost, its principal application is the analysis of mode propagation in periodic structures to determine parameters that can then be used in simplified coupling of modes (COM) or P-matrix models. In this paper, rigorous representations are derived that express the Green's function in terms of a continuous superposition of modes. The derivations include detailed analysis of the Green's function properties as a function of both frequency and wavenumber, and representations are obtained for both the slowness and spatial domains. Approximate forms are then generated by replacing the continuous mode superposition by a discrete one. The Green's function can be approximated to any required degree of accuracy, and the resulting approximations are applicable to any type of wave on any type of substrate. The long-range spatial components in the approximate forms are represented by exponential terms. The separable properties of these terms allow this class of approximation to be applied to general SAW and leaky wave device analysis in such a way that the computational effort increases only linearly with device size.
Roshchina, G Ia; Koroleva, V I; Davydov, V I
2012-01-01
EEG aftereffects of spreading depression waves were studied in waking rabbits in chronic experiments by spectral coherence analysis. Experiments were divided in two groups: early (from the first to the third-fourth experiments) and late (fifth-tenth experiments). During the early experimental series, unilateral persistent EEG changes consisting in an increase in the delta- and beta-band power with a simultaneous depression of the gamma-band activity were observed in the ipsilateral to SD hemisphere. In addition, interhemispheric coherence between symmetrical cortical points decreased. During the late experimental series, a generalized bilateral increase in the power of the delta and beta activity was demonstrated with a rise in coherence in the beta band. This generalized activity occurred cyclically and was distinct during a long period of time (2-3 hours) after propagation of a single SD wave. Such kind of cyclical activity blocked the propagation of subsequent SD waves in the neocortex of a waking rabbit and decreased the probability of recurrent wave origin up to a complete cessation of wave generation. Thus, a cortical SD wave provoked the appearance of synchronized beta oscillations in the EEG, which in turn actively influenced the properties of recurrent waves.
Stochastic piecewise linear function fitting with application to ultrasound shear wave imaging.
Ingle, Atul; Varghese, Tomy; Sethares, William; Bucklew, James
2014-01-01
Piecewise linear function fitting is ubiquitous in many signal processing applications. Inspired by an application to shear wave velocity imaging in ultrasound elastography, this paper presents a discrete state-space Markov model for noisy piecewise linear data and also proposes a tractable algorithm for maximum a posteriori estimation of the slope of each segment in the piecewise linear function. The number and locations of breaks is handled indirectly by the stochastics of the Markov model. In the ultrasound shear wave imaging application, these slope values have concrete physical interpretation as being the reciprocal of the shear wave velocities in the imaged medium. Data acquired on an ellipsoidal inclusion phantom shows that this algorithm can provide good contrast of around 6 dB and contrast to noise ratio of 25 dB between the stiff inclusion and surrounding soft background. The phantom validation study also shows that this algorithm can be used to preserve sharp boundary details, which would otherwise be blurred out if a sliding window least squares filter is applied.
Blast Wave Dynamics at the Cornea as a Function of Eye Protection Form and Fit.
Williams, Steven T; Harding, Thomas H; Statz, J Keegan; Martin, John S
2017-03-01
A shock tube and anthropomorphic headforms were used to investigate eye protection form and fit using eyewear on the Authorized Protective Eyewear List in primary ocular blast trauma experiments. Time pressure recordings were obtained from highly linear pressure sensors mounted at the cornea of instrumented headforms of different sizes. A custom shock tube produced highly reliable shock waves and pressure recordings were collected as a function of shock wave orientation and protective eyewear. Eyewear protection coefficients were calculated as a function of a new metric of eyewear fit. In general, better protection was correlated with smaller gaps between the eyewear and face. For oblique angles, most spectacles actually potentiated the blast wave by creating higher peak pressures at the cornea. Installing foam around the perimeter of the spectacle lens to close the gap between the lens and face resulted in significantly lower pressure at the cornea. In conclusion, current eye protection, which was designed to reduce secondary and tertiary blast injuries, provides insufficient protection against primary blast injury. Reprint & Copyright © 2017 Association of Military Surgeons of the U.S.
Rayleigh wave behavior in functionally graded magneto-electro-elastic material
Ezzin, Hamdi; Mkaoir, Mohamed; Amor, Morched Ben
2017-12-01
Piezoelectric-piezomagnetic functionally graded materials, with a gradual change of the mechanical and electromagnetic properties have greatly applying promises. Based on the ordinary differential equation and stiffness matrix methods, a dynamic solution is presented for the propagation of the wave on a semi-infinite piezomagnetic substrate covered with a functionally graded piezoelectric material (FGPM) layer. The materials properties are assumed to vary in the direction of the thickness according to a known variation law. The phase and group velocity of the Rayleigh wave is numerically calculated for the magneto-electrically open and short cases, respectively. The effect of gradient coefficients on the phase velocity, group velocity, coupled magneto-electromechanical factor, on the stress fields, the magnetic potential and the mechanical displacement are discussed, respectively. Illustration is achieved on the hetero-structure PZT-5A/CoFe2O4; the obtained results are especially useful in the design of high-performance acoustic surface devices and accurately prediction of the Rayleigh wave propagation behavior.
Shen, Xiaoqin; Ren, Dawei; Cao, Xiaoshan; Wang, Ji
2017-11-06
In this study, cut-off frequencies of the circumferential SH waves in functionally graded piezoelectric-piezomagnetic material (FGPPM) cylinder shells with traction free, electrical and magnetic open boundary conditions are investigated analytically. The Wentzel-Kramers-Brillouin (WKB) method is employed for solving differential equations with variable coefficients for general cases. For comparison, Bessel functions and Kummer functions are used for solving cut-off frequency problems in homogenous and ideal FGPPM cylinder shells. It is shown that the WKB solution for the cut-off frequencies has good precise. The set of cut-off frequencies is a series of approximate arithmetic progressions, for which the difference is a function of the density and the effective elastic parameter. The relationship between the difference and the gradient coefficient is described. These results provide theoretical guidance for the non-destructive evaluation of curved shells based on the cut-off frequencies. Copyright © 2017 Elsevier B.V. All rights reserved.
Surface Acoustic Wave (SAW-Enhanced Chemical Functionalization of Gold Films
Directory of Open Access Journals (Sweden)
Gina Greco
2017-10-01
Full Text Available Surface chemical and biochemical functionalization is a fundamental process that is widely applied in many fields to add new functions, features, or capabilities to a material’s surface. Here, we demonstrate that surface acoustic waves (SAWs can enhance the chemical functionalization of gold films. This is shown by using an integrated biochip composed by a microfluidic channel coupled to a surface plasmon resonance (SPR readout system and by monitoring the adhesion of biotin-thiol on the gold SPR areas in different conditions. In the case of SAW-induced streaming, the functionalization efficiency is improved ≈ 5 times with respect to the case without SAWs. The technology here proposed can be easily applied to a wide variety of biological systems (e.g., proteins, nucleic acids and devices (e.g., sensors, devices for cell cultures.
Linear-scaling density functional theory using the projector augmented wave method
Hine, Nicholas D. M.
2017-01-01
Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals and crystalline interfaces, demands computational methods combining high-accuracy with low-order scaling with system size. Blöchl’s projector augmented wave (PAW) approach enables all-electron (AE) calculations with the efficiency and systematic accuracy of plane-wave pseudopotential calculations. Meanwhile, linear-scaling (LS) approaches to density functional theory (DFT) allow for simulation of thousands of atoms in feasible computational effort. This article describes an adaptation of PAW for use in the LS-DFT framework provided by the ONETEP LS-DFT package. ONETEP uses optimisation of the density matrix through in situ-optimised local orbitals rather than the direct calculation of eigenstates as in traditional PAW approaches. The method is shown to be comparably accurate to both PAW and AE approaches and to exhibit improved convergence properties compared to norm-conserving pseudopotential methods.
Diehl, T.; Ammon, C. J.; Mejia, J.
2002-12-01
Despite substantial effort, some uncertainty in the bulk crustal geology beneath the Tibetan Plateau remains. Recent experiments have provided a wealth of seismic data for investigating structures within the Tibetan lithosphere. We investigate the subsurface Tibetan geology using receiver functions from the 1991-1992 Passive Source and the 1997-1999 INDEPTH III experiments. We have completed joint inversions of surface-wave dispersion and select receiver functions for the older data and plan to explore and invert receiver functions from select stations from the INDEPTH III experiment. The combination of receiver functions with surface-wave dispersion does much to improve P- and S-velocity structure resolution, but modeling is most appropriate for relatively simple structures. We begin our analyses with the depth-velocity stacking estimation of Zhu and Kanamori [2000] where we attempt to extract thickness, P-velocity, and Vp/Vs ratios compatible with the move-out of the Ps conversion and multiples from velocity contrasts within the lithosphere. Again, the main limitation of the technique is the assumption of a simple structure to insure consistency with a set of straightforward travel-time equations used to compute arrival-time move-out (as a function of incident-wave ray parameter). Poisson's ratio values from the 1991-1992 deployment were difficult to extract because of complex structure. The station with simplest response, WNDO, suggests a ratio of 0.28 beneath the north-central Plateau, which is slightly above average for continental crust. These results are lower than some earlier values which suggested that the lower crust beneath central and northern Tibet may contain substantial partial melt. The joint inversion of the simplest available receiver functions, and global long-period and local short-period surface-wave dispersion observations suggests that the crustal thickness for the northern Plateau ranges from 60-70 km (stations ERDO, BUDO, TUNL). Thickness
Directory of Open Access Journals (Sweden)
Joel Singer
Full Text Available OBJECTIVES: Pulse wave velocity (PWV is a measure of arterial stiffness and its increase with ageing has been associated with damage to cerebral microvessels and cognitive impairment. This study examined the relationship between carotid-femoral PWV and specific domains of cognitive function in a non-demented elderly sample. METHOD: Data were drawn from the Sydney Memory and Ageing Study, a cohort study of non-demented community-dwelling individuals aged 70-90 years, assessed in successive waves two years apart. In Wave 2, PWV and cognitive function were measured in 319 participants. Linear regression was used to analyse the cross-sectional relationship between arterial stiffness and cognitive function in the whole sample, and separately for men and women. Analysis of covariance was used to assess potential differences in cognition between subjects with PWV measurements in the top and bottom tertiles of the cohort. Covariates were age, education, body mass index, pulse rate, systolic blood pressure, cholesterol, depression, alcohol, smoking, hormone replacement therapy, apolipoprotein E ε4 genotype, use of anti-hypertensive medications, history of stroke, transient ischemic attack, myocardial infarction, angina, diabetes, and also sex for the whole sample analyses. RESULTS: There was no association between PWV and cognition after Bonferroni correction for multiple testing. When examining this association for males and females separately, an association was found in males, with higher PWV being associated with lower global cognition and memory, however, a significant difference between PWV and cognition between males and females was not found. CONCLUSION: A higher level of PWV was not associated with lower cognitive function in the whole sample.
Buijse, Marten A.; Baerends, Evert Jan
1990-09-01
The nondynamical correlation error in first row transition metal complexes is studied through calculations on the permanganate ion. The source of the error is the well-known Hartree-Fock failure in the weak-interaction limit, which is shown to exist for both the metal-ligand and the ligand-ligand bonds: the metal-ligand and the ligand-ligand distances are large compared to the size of the metal 3d and ligand 2p atomic orbitals (AO's). Pauli repulsion between ligand orbitals and 3s/3p orbitals prevent the metal-ligand and ligand-ligand distances to become small enough for efficient overlap and bonding. In multiply bonded systems the Hartree-Fock error does not show up in excessive electron repulsion, but leads to localization of the bonding orbitals (which sometimes requires symmetry breaking), resulting in a loss of covalent character. It is shown how, in the MnO-4 ion, the bonding electrons of E symmetry are localized on the oxygens while the T2 electrons are localized on the metal. The mechanism behind this (unphysical) localization is studied in detail, making use of a simple model system. The covalent character is reintroduced in configuration interaction or multiconfiguration self-consistent-field calculations: density is transferred from the ligand to the metal in the E bonds and vice versa in the T2 bonds. The total metal 3d occupation, however, remains unchanged. Several configuration selection schemes in the space of bonding, nonbonding, and antibonding orbitals are tested with the purpose to recover a large fraction of the nondynamical correlation error but still retain a manageable wave function. It is shown that the ``nonbonding'' O2p orbitals play an important role in the correlation process and cannot be excluded (kept closed) in a correlated calculation if quantatively correct results are required.
Beshtoev, K M
2006-01-01
I have considered three-neutrino vacuum transitions and oscillations in the general case and obtained expressions for neutrino wave functions in three cases: with $CP$ violation, without $CP$ violation and in the case when direct $\
Lamb Waves in a Functionally Graded Composite Plate with Nonintegral Power Function Volume Fractions
National Research Council Canada - National Science Library
Cao, Xiaoshan; Qu, Zhen; Shi, Junping; Ru, Yan
2015-01-01
...) plate, which is a composite of two kinds of materials. The mechanical parameters depend on the volume fractions, which are nonintegral power functions, and the gradient coefficient is the power value...
Sensory function: insights from Wave 2 of the National Social Life, Health, and Aging Project.
Pinto, Jayant M; Kern, David W; Wroblewski, Kristen E; Chen, Rachel C; Schumm, L Philip; McClintock, Martha K
2014-11-01
Sensory function, a critical component of quality of life, generally declines with age and influences health, physical activity, and social function. Sensory measures collected in Wave 2 of the National Social Life, Health, and Aging Project (NSHAP) survey focused on the personal impact of sensory function in the home environment and included: subjective assessment of vision, hearing, and touch, information on relevant home conditions and social sequelae as well as an improved objective assessment of odor detection. Summary data were generated for each sensory category, stratified by age (62-90 years of age) and gender, with a focus on function in the home setting and the social consequences of sensory decrements in each modality. Among both men and women, older age was associated with self-reported impairment of vision, hearing, and pleasantness of light touch. Compared with women, men reported significantly worse hearing and found light touch less appealing. There were no gender differences for vision. Overall, hearing loss seemed to have a greater impact on social function than did visual impairment. Sensory function declines across age groups, with notable gender differences for hearing and light touch. Further analysis of sensory measures from NSHAP Wave 2 may provide important information on how sensory declines are related to health, social function, quality of life, morbidity, and mortality in this nationally representative sample of older adults. © The Author 2014. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.
Energy Technology Data Exchange (ETDEWEB)
Macia, R.; Correig, A.M.
1987-01-01
The medium through which seismic waves propagate acts as a filter. This filter is characterized by the medium spectral transfer functions, that deppend only on the model parameters that represents the medium. The behaviour of the ratio of amplitudes between spectral transfer functions, corresponding to vertical and horizontal desplacements of long period P-waves propagating though a stratified media, is analysed. Correlations between the properties of a theoretical model with respect to the curve defined by the ratio of the spectral transfer functions are studied as a function of frequency, as well as the influence of the parameters that define de model of the curves. Finally, the obtained correlations are analysed from the point of view of the utilisations to the study of the Earth's Crust. (Author)
Diverging probability-density functions for flat-top solitary waves
Peleg, Avner; Chung, Yeojin; Dohnal, Tomáš; Nguyen, Quan M.
2009-08-01
We investigate the statistics of flat-top solitary wave parameters in the presence of weak multiplicative dissipative disorder. We consider first propagation of solitary waves of the cubic-quintic nonlinear Schrödinger equation (CQNLSE) in the presence of disorder in the cubic nonlinear gain. We show by a perturbative analytic calculation and by Monte Carlo simulations that the probability-density function (PDF) of the amplitude η exhibits loglognormal divergence near the maximum possible amplitude ηm , a behavior that is similar to the one observed earlier for disorder in the linear gain [A. Peleg , Phys. Rev. E 72, 027203 (2005)]. We relate the loglognormal divergence of the amplitude PDF to the superexponential approach of η to ηm in the corresponding deterministic model with linear/nonlinear gain. Furthermore, for solitary waves of the derivative CQNLSE with weak disorder in the linear gain both the amplitude and the group velocity β become random. We therefore study analytically and by Monte Carlo simulations the PDF of the parameter p , where p=η/(1-ɛsβ/2) and ɛs is the self-steepening coefficient. Our analytic calculations and numerical simulations show that the PDF of p is loglognormally divergent near the maximum p value.
P-wave receiver function study of crustal structure in Scandinavia
Makushkina, Anna; Thybo, Hans; Vinnik, Lev; Youssof, Mohammad
2016-04-01
In this study we present preliminary results on the structure of the continental crust in northern Scandinavia. The research area consists of three geologically different domains: the Archaean Domain in the north-east, the Palaeoproterozoic Svecofennian Domain in the east and the Caledonian Deformed Domain in the west (Gorbatschev and Bogdanova,1993). We present results based on data collected by 60 seismic stations during 2-4 years of deployment in the ScanArray experiment, which is an international collaboration between Scandinavian, German and British universities. We use the receiver function (RF) technique in the LQT ray-oriented coordinate system (Vinnik, 1977). Receiver function analysis has rather high vertical resolution of the depth to seismic discontinuities which cause transformation between P- and S-waves. The whole dataset is uniformly filtered and deconvolved records are stacked using appropriate moveout corrections. We have used events with a magnitude ≥ 5.5 Mw, with epicentral distances range from 30° to 95°. The technique allows us to constrain crustal structure and determine the Moho depth around stations by analyzing the PS converted phases generated at discontinuities in particular the Moho. We present preliminary interpretation of P-wave RF analysis in terms of the complex tectonic and geodynamic evolution of the Baltic Shield. Further studies will include joint P and S receiver function analysis of this area as well as investigations of the upper mantle. References: Vinnik L.P. (1977) Detection of waves converted from P to SV in the mantle. Phys. Earth planet. Inter. 15, 39-45 Gorbatschev R., Bogdanova, S. (1993) Frontiers in the Baltic Shield. Precambrian Res. 64, 3-21
A correction function method for the wave equation with interface jump conditions
Abraham, David S.; Marques, Alexandre Noll; Nave, Jean-Christophe
2018-01-01
In this paper a novel method to solve the constant coefficient wave equation, subject to interface jump conditions, is presented. In general, such problems pose issues for standard finite difference solvers, as the inherent discontinuity in the solution results in erroneous derivative information wherever the stencils straddle the given interface. Here, however, the recently proposed Correction Function Method (CFM) is used, in which correction terms are computed from the interface conditions, and added to affected nodes to compensate for the discontinuity. In contrast to existing methods, these corrections are not simply defined at affected nodes, but rather generalized to a continuous function within a small region surrounding the interface. As a result, the correction function may be defined in terms of its own governing partial differential equation (PDE) which may be solved, in principle, to arbitrary order of accuracy. The resulting scheme is not only arbitrarily high order, but also robust, having already seen application to Poisson problems and the heat equation. By extending the CFM to this new class of PDEs, the treatment of wave interface discontinuities in homogeneous media becomes possible. This allows, for example, for the straightforward treatment of infinitesimal source terms and sharp boundaries, free of staircasing errors. Additionally, new modifications to the CFM are derived, allowing compatibility with explicit multi-step methods, such as Runge-Kutta (RK4), without a reduction in accuracy. These results are then verified through numerous numerical experiments in one and two spatial dimensions.
Mo, Yirong; Gao, Jiali; Peyerimhoff, Sigrid D.
2000-04-01
An energy decomposition scheme based on the block-localized wave function (BLW) method is proposed. The key of this scheme is the definition and the full optimization of the diabatic state wave function, where the charge transfer among interacting molecules is deactivated. The present energy decomposition (ED), BLW-ED, method is similar to the Morokuma decomposition scheme in definition of the energy terms, but differs in implementation and the computational algorithm. In addition, in the BLW-ED approach, the basis set superposition error is fully taken into account. The application of this scheme to the water dimer and the lithium cation-water clusters reveals that there is minimal charge transfer effect in hydrogen-bonded complexes. At the HF/aug-cc-PVTZ level, the electrostatic, polarization, and charge-transfer effects contribute 65%, 24%, and 11%, respectively, to the total bonding energy (-3.84 kcal/mol) in the water dimer. On the other hand, charge transfer effects are shown to be significant in Lewis acid-base complexes such as H3NSO3 and H3NBH3. In this work, the effect of basis sets used on the energy decomposition analysis is addressed and the results manifest that the present energy decomposition scheme is stable with a modest size of basis functions.
Paul, Jonathan D.; Eakin, Caroline M.
2017-07-01
Crustal receiver functions have been calculated from 128 events for two three-component broadband seismomenters located on the south coast (FOMA) and in the central High Plateaux (ABPO) of Madagascar. For each station, crustal thickness and V p / V s ratio were estimated from H- κ plots. Self-consistent receiver functions from a smaller back-azimuthal range were then selected, stacked and inverted to determine shear wave velocity structure as a function of depth. These results were corroborated by guided forward modeling and by Monte Carlo error analysis. The crust is found to be thinner (39 ± 0.7 km) beneath the highland center of Madagascar compared to the coast (44 ± 1.6 km), which is the opposite of what would be expected for crustal isostasy, suggesting that present-day long wavelength topography is maintained, at least in part, dynamically. This inference of dynamic support is corroborated by shear wave splitting analyses at the same stations, which produce an overwhelming majority of null results (>96 %), as expected for vertical mantle flow or asthenospheric upwelling beneath the island. These findings suggest a sub-plate origin for dynamic support.
Zero Field Splitting of the chalcogen diatomics using relativistic correlated wave-function methods
DEFF Research Database (Denmark)
Rota, Jean-Baptiste; Knecht, Stefan; Fleig, Timo
2011-01-01
The spectrum arising from the (π*)2 configuration of the chalcogen dimers, namely the X21, a2 and b0+ states, is calculated using Wave-Function Theory (WFT) based methods. Two-component (2c) and four-component (4c) MultiReference Configuration Interaction (MRCI) and Fock-Space Coupled Cluster (FSCC......) methods are used as well as two-step methods Spin-Orbit Complete Active Space Perturbation Theory at 2nd order (SO-CASPT2) and Spin-Orbit Difference Dedicated Configuration Interaction (SODDCI). The energy of the X21 state corresponds to the Zero-Field Splitting (ZFS) of the ground state spin triplet...
Resonance state wave functions of 15Be using supersymmetric quantum mechanics
Dutta, S. K.; Gupta, D.; Saha, Swapan K.
2018-01-01
The theoretical procedure of supersymmetric quantum mechanics is adopted to generate the resonance state wave functions of the unbound nucleus 15Be. In this framework, we used a density dependent M3Y microscopic potential and arrived at the energy and width of the 1.8 MeV (5/2+) resonance state. We did not find any other nearby resonances for 15Be. It becomes apparent that the present framework is a powerful tool to theoretically complement the increasingly important accelerator based experiments with unbound nuclei.
Tapsanit, Piyawath; Yamashita, Masatsugu; Otani, Chiko
2014-01-13
The analytical solutions of the electromagnetic waves in the inhomogeneous cylindrical hyperlens (CH) comprising concentric cylindrical layers (CCLs) with multiple point sources located either outside the structure in the focusing process or inside the core in the magnifying process are obtained by means of Green's function analysis. The solutions are consistent with FDTD simulation in both processes. The sub-wavelength focal spot λ/16.26 from two point sources with wavelength 465 nm is demonstrated in the CH made by alternating silver and silica CCLs. Our solutions are expected to be the efficient tools for designing the sub-wavelength focusing and imaging cylindrical hyperlens.
Topological Invariants and Ground-State Wave functions of Topological Insulators on a Torus
Directory of Open Access Journals (Sweden)
Zhong Wang
2014-01-01
Full Text Available We define topological invariants in terms of the ground-state wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magnetoelectric θ term in three dimensions, and their generalizations in higher dimensions. They are valid in the presence of arbitrary many-body interactions and disorder. These topological invariants systematically generalize the two-dimensional Niu-Thouless-Wu formula and will be useful in numerical calculations of disordered topological insulators and strongly correlated topological insulators, especially fractional topological insulators.
Genoni, Marco G.; Duarte, O. S.; Serafini, Alessio
2016-10-01
Inspired by the notion that environmental noise is in principle observable, while fundamental noise due to spontaneous localization would not be, we study the estimation of the diffusion parameter induced by wave function collapse models under continuous monitoring of the environment. We take into account finite measurement efficiencies and, in order to quantify the advantage granted by monitoring, we analyse the quantum Fisher information associated with such a diffusion parameter, identify optimal measurements in limiting cases, and assess the performance of such measurements in more realistic conditions.
Imaging dynamical chiral-symmetry breaking: pion wave function on the light front.
Chang, Lei; Cloët, I C; Cobos-Martinez, J J; Roberts, C D; Schmidt, S M; Tandy, P C
2013-03-29
We project onto the light front the pion's Poincaré-covariant Bethe-Salpeter wave function obtained using two different approximations to the kernels of quantum chromodynamics' Dyson-Schwinger equations. At an hadronic scale, both computed results are concave and significantly broader than the asymptotic distribution amplitude, φ(π)(asy)(x)=6x(1-x); e.g., the integral of φ(π)(x)/φ(π)(asy)(x) is 1.8 using the simplest kernel and 1.5 with the more sophisticated kernel. Independent of the kernels, the emergent phenomenon of dynamical chiral-symmetry breaking is responsible for hardening the amplitude.
Harris, Jamie; Timofeeva, Yulia
2010-11-01
Calcium is a crucial component in a plethora of cellular processes involved in cell birth, life, and death. Intercellular calcium waves that can spread through multiple cells provide one form of cellular communication mechanism between various parts of cell tissues. Here we introduce a simple, yet biophysically realistic model for the propagation of intercellular calcium waves based on the fire-diffuse-fire type model for calcium dynamics. Calcium release sites are considered to be discretely distributed along individual linear cells that are connected by gap junctions and a solution of this model can be found in terms of the Green's function for this system. We develop the "sum-over-trips" formalism that takes into account the boundary conditions at gap junctions providing a generalization of the original sum-over-trips approach for constructing the response function for branched neural dendrites. We obtain the exact solution of the Green's function in the Laplace (frequency) domain for an infinite array of cells and show that this Green's function can be well approximated by its truncated version. This allows us to obtain an analytical traveling wave solution for an intercellular calcium wave and analyze the speed of solitary wave propagation as a function of physiologically important system parameters. Periodic and irregular traveling waves can be also sustained by the proposed model.
Energy Technology Data Exchange (ETDEWEB)
Fattebert, J
2008-07-29
We describe an iterative algorithm to solve electronic structure problems in Density Functional Theory. The approach is presented as a Subspace Accelerated Inexact Newton (SAIN) solver for the non-linear Kohn-Sham equations. It is related to a class of iterative algorithms known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of real applications using a finite difference discretization and multigrid preconditioning.
Lee, Ji-Hyun; Lee, Sangyong; Choi, SeokJoo; Choi, Yoon-Hee; Lee, Kwansub
2017-01-01
[Purpose] The purpose of this study was to identify the effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis. [Subjects and Methods] Twenty patients with degenerative knee arthritis were divided into a conservative physical therapy group (n=10) and an extracorporeal shock wave therapy group (n=10). Both groups received general conservative physical therapy, and the extracorporeal shock wave therapy was additionally treated with extracorporeal shock wave therapy after receiving conservative physical therapy. Both groups were treated three times a week over a four-week period. The visual analogue scale was used to evaluate pain in the knee joints of the subjects, and the Korean Western Ontario and McMaster Universities Osteoarthritis Index was used to evaluate the function of the subjects. [Results] The comparison of the visual analogue scale and Korean Western Ontario and McMaster Universities Osteoarthritis Index scores within each group before and after the treatment showed statistically significant declines in scores in both the conservative physical therapy group and extracorporeal shock wave therapy group. A group comparison after the treatment showed statistically significant differences in these scores in the extracorporeal shock wave therapy group and the conservative physical therapy group. [Conclusion] extracorporeal shock wave therapy may be a useful nonsurgical intervention for reducing the pain of patients with degenerative knee arthritis and improving these patients’ function. PMID:28356649
Shul'ga, N. F.; Syshchenko, V. V.; Tarnovsky, A. I.; Solovyev, I. I.; Isupov, A. Yu.
2018-01-01
The motion of fast electrons through the crystal during axial channeling could be regular and chaotic. The dynamical chaos in quantum systems manifests itself in both statistical properties of energy spectra and morphology of wave functions of the individual stationary states. In this report, we investigate the axial channeling of high and low energy electrons and positrons near [100] direction of a silicon crystal. This case is particularly interesting because of the fact that the chaotic motion domain occupies only a small part of the phase space for the channeling electrons whereas the motion of the channeling positrons is substantially chaotic for the almost all initial conditions. The energy levels of transverse motion, as well as the wave functions of the stationary states, have been computed numerically. The group theory methods had been used for classification of the computed eigenfunctions and identification of the non-degenerate and doubly degenerate energy levels. The channeling radiation spectrum for the low energy electrons has been also computed.
Niels Bohr on the wave function and the classical/quantum divide
Zinkernagel, Henrik
2016-02-01
It is well known that Niels Bohr insisted on the necessity of classical concepts in the account of quantum phenomena. But there is little consensus concerning his reasons, and what he exactly meant by this. In this paper, I re-examine Bohr's interpretation of quantum mechanics, and argue that the necessity of the classical can be seen as part of his response to the measurement problem. More generally, I attempt to clarify Bohr's view on the classical/quantum divide, arguing that the relation between the two theories is that of mutual dependence. An important element in this clarification consists in distinguishing Bohr's idea of the wave function as symbolic from both a purely epistemic and an ontological interpretation. Together with new evidence concerning Bohr's conception of the wave function collapse, this sets his interpretation apart from both standard versions of the Copenhagen interpretation, and from some of the reconstructions of his view found in the literature. I conclude with a few remarks on how Bohr's ideas make much sense also when modern developments in quantum gravity and early universe cosmology are taken into account.
Modification of AMD wave functions and application to the breaking of the N=20 magic number
Energy Technology Data Exchange (ETDEWEB)
Kimura, Masaaki; Horiuchi, Hisashi [Kyoto Univ. (Japan). Dept. of Physics
2001-09-01
By using the deformed Gaussian instead of the spherical one, we have modified the AMD (Antisymmetrized Molecular Dynamics) wave functions. The calculation results with this modified AMD shows the drastic improvement of the deformation properties of Mg isotopes. This improvement means that this new version of AMD can treat the deformation of mean field properly than before and the deformation of mean field is important in Mg isotopes. With this new version of AMD, we have also calculated 32Mg in which the breaking of magic number N=20 is experimentally known. In this nucleus, {beta}-energy surface is also drastically changed by the modification AMD wave function. Our results show that this nucleus is indeed deformed and neutron's 2p2h state is dominant in its ground state. This ground state reproduces the experimental data and shows the breaking of the magic number N=20 clearly. Additionally, near the ground state, there is also very interesting state which has neutron's 4p4h structure and shows parity violating density distribution and cluster-like nature. (author)
Microscopy of electronic wave function; Microscopie de fonction d'onde electronique
Energy Technology Data Exchange (ETDEWEB)
Harb, M.
2010-09-15
This work of thesis aims to visualize, on a position sensitive detector, the spatial oscillations of slow electrons ({approx} 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)
Gutzwiller wave function for finite systems: superconductivity in the Hubbard model.
Tomski, Andrzej; Kaczmarczyk, Jan
2016-05-05
We study the superconducting phase of the Hubbard model using the Gutzwiller variational wave function (GWF) and the recently proposed diagrammatic expansion technique (DE-GWF). The DE-GWF method works on the level of the full GWF and in the thermodynamic limit. Here, we consider a finite-size system to study the accuracy of the results as a function of the system size (which is practically unrestricted). We show that the finite-size scaling used, e.g. in the variational Monte Carlo method can lead to significant, uncontrolled errors. The presented research is the first step towards applying the DE-GWF method in studies of inhomogeneous situations, including systems with impurities, defects, inhomogeneous phases, or disorder.
Retrieval of Green's functions of elastic waves from thermal fluctuations of fluid-solid systems.
Godin, Oleg A
2009-04-01
Fluctuation-dissipation and flow reversal theorems are used to study long-range correlation of thermal phonons in a stationary heterogeneous mechanical system comprised of arbitrary inhomogeneous fluid flow and anisotropic solid. At thermal equilibrium, with an appropriate choice of physical observables to characterize thermal fluctuations within the fluid and within the solid, the general integral expression for the two-point correlation function of the fluctuations reduces to a linear combination of deterministic Green's functions, which describe wave propagation in opposite directions between the two points. It is demonstrated that the cross-correlation of thermal noise contains as much information about the environment as can be obtained in active reciprocal transmission experiments with transceivers placed at the two points. These findings suggest a possible application of ambient noise cross-correlation to passive acoustic characterization of inhomogeneous flows in fluid-solid systems in laboratory and geophysical settings.
Palomeras, I.; Thurner, S.; Levander, A.; Humphreys, E.; Miller, M. S.; Carbonell, R.; Gallart, J.
2012-04-01
The western Mediterranean is a diffuse plate boundary separating the African and Eurasian plates. Cenozoic deformation is centered on the Gibraltar arc and Alboran Sea, and occupies a wide area from the southern Iberian Massif in Spain to the Atlas Mountains in Morocco. We present a model of the lithospheric structure of this region derived from Rayleigh wave tomography and Ps receiver functions, using data from the PICASSO (Program to Investigate Convective Alboran Sea System Overturn) linear broadband array of ~100 seismographs. This array is deployed from central Spain to the Morocco-Algerian border. We complement these data with some of that recorded by IberArray, an areal broadband array, operated by the Spanish seismological community, covering the same region with a uniform 50 km x 50 km grid of stations. Rayleigh phase velocities have been measured from 20-167s period using the two-plane-wave method to remove complications due to multi-pathing, and finite-frequency kernels to improve lateral resolution. The phase velocities were inverted for 1D structure on a 0.25 by 0.25 degree grid. Ps receiver functions at 1Hz and 2Hz were calculated for the same area using water-level and time-domain iterative deconvolution, and were then CCP stacked. The Rayleigh wave shear velocity model, jointly interpreted with the discontinuity structure from the CCP stack, shows the first-order lithospheric structure, and the lithosphere-asthenosphere boundary (LAB). From north to south along the PICASSO profile: The lithosphere is ~120 km thick beneath the Iberian Massif, where it has the highest shear velocity, 4.45 km/s. To the south the lithosphere thins dramatically beneath the Betic Mountains to ~85 km, and then varies in thickness and decreases in velocity beneath the Alboran Sea and Gibraltar Arc. The thinnest lithosphere, ~60 km, is observed beneath the Rif mountains and Middle Atlas, with a low velocity feature (4.2 km/s) at ~60 km depth beneath a site of Late Cenozoic
Eshghi, M.; Mehraban, H.; Azar, I. Ahmadi
2017-10-01
In this research, firstly, by using the new form of Dirac-Weyl equation and the series method with submitting more suitable details, the energy spectrum and wave functions of the massless Dirac fermions are calculated under the inhomogeneous and q-deformed spatially magnetic fields. Although, we discussed about the results of the energy levels, further, we obtained the wave function as the Hessenberg determinant with calculating the elements of it as exact. On the other hand, by using the Mellin-Barnes integral representation and Hurwitz zeta function, we have achieved the thermodynamic physical quantities of the Dirac-Weyl fermions in the absence of a magnetic field for inside of the graphene quantum dot. Finally, our numerical results for the wave functions and probability densities are presented too.
Energy Technology Data Exchange (ETDEWEB)
Khan, Shehryar, E-mail: sherkhan@fysik.su.se; Odelius, Michael, E-mail: odelius@fysik.su.se [Department of Physics, Stockholm University, AlbaNova University Center, S-106 91 Stockholm (Sweden); Kubica-Misztal, Aleksandra [Institute of Physics, Jagiellonian University, ul. Reymonta 4, PL-30-059 Krakow (Poland); Kruk, Danuta [Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, Sloneczna 54, Olsztyn PL-10710 (Poland); Kowalewski, Jozef [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm (Sweden)
2015-01-21
The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.
Orbital-free density functional theory implementation with the projector augmented-wave method
Energy Technology Data Exchange (ETDEWEB)
Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari; Lopez-Acevedo, Olga, E-mail: olga.lopez.acevedo@aalto.fi [COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto (Finland); Caro, Miguel A. [COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto (Finland); Department of Electrical Engineering and Automation, Aalto University, Espoo (Finland)
2014-12-21
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.
Expansion of arbitrary electromagnetic fields in terms of vector spherical wave functions.
Moreira, Wendel Lopes; Neves, Antonio Alvaro Ranha; Garbos, Martin K; Euser, Tijmen G; Cesar, Carlos Lenz
2016-02-08
Since 1908, when Mie reported analytical expressions for the fields scattered by a spherical particle upon incidence of plane-waves, generalizing his analysis for the case of an arbitrary incident wave has been an open question because of the cancellation of the prefactor radial spherical Bessel function. This cancellation was obtained before by our own group for a highly focused beam centered in the objective. In this work, however, we show for the first time how these terms can be canceled out for any arbitrary incident field that satisfies Maxwells equations, and obtain analytical expressions for the beam shape coefficients. We show several examples on how to use our method to obtain analytical beam shape coefficients for: Bessel beams, general hollow waveguide modes and specific geometries such as cylindrical and rectangular. Our method uses the vector potential, which shows the interesting characteristic of being gauge invariant. These results are highly relevant for speeding up numerical calculation of light scattering applications such as the radiation forces acting on spherical particles placed in an arbitrary electromagnetic field, as in an optical tweezers system.
Grand canonical ensemble, multi-particle wave functions and scattering data
Bruckmann, Falk; Kloiber, Thomas; Sulejmanpasic, Tin
2015-01-01
We show that information about scattering data of a quantum field theory can be obtained from studying the system at finite density and low temperatures. In particular we consider models formulated on the lattice which can be exactly dualized to theories of conserved charge fluxes on lattice links. Apart from eliminating the complex action problem at nonzero chemical potential mu, these dualizations allow for a particle world line interpretation of the dual fluxes from which one can extract data about the 2-particle wave function. As an example we perform dual Monte Carlo simulations of the 2-dimensional O(3) model at nonzero mu and finite volume, whose non-perturbative spectrum consists of a massive triplet of particles. At nonzero mu particles are induced in the system, which at sufficiently low temperature give rise to sectors of fixed particle number. We show that the scattering phase shifts can be obtained either from the critical chemical potential values separating the sectors or directly from the wave...
Conformal field theory construction for non-Abelian hierarchy wave functions
Tournois, Yoran; Hermanns, Maria
2017-12-01
The fractional quantum Hall effect is the paradigmatic example of topologically ordered phases. One of its most fascinating aspects is the large variety of different topological orders that may be realized, in particular non-Abelian ones. Here we analyze a class of non-Abelian fractional quantum Hall model states which are generalizations of the Abelian Haldane-Halperin hierarchy. We derive their topological properties and show that the quasiparticles obey non-Abelian fusion rules of type su (q)k . For a subset of these states we are able to derive the conformal field theory description that makes the topological properties—in particular braiding—of the state manifest. The model states we study provide explicit wave functions for a large variety of interesting topological orders, which may be relevant for certain fractional quantum Hall states observed in the first excited Landau level.
Peng, H L; Schober, H R; Voigtmann, Th
2016-12-01
Molecular dynamic simulations are performed to reveal the long-time behavior of the velocity autocorrelation function (VAF) by utilizing the finite-size effect in a Lennard-Jones binary mixture. Whereas in normal liquids the classical positive t^{-3/2} long-time tail is observed, we find in supercooled liquids a negative tail. It is strongly influenced by the transfer of the transverse current wave across the period boundary. The t^{-5/2} decay of the negative long-time tail is confirmed in the spectrum of VAF. Modeling the long-time transverse current within a generalized Maxwell model, we reproduce the negative long-time tail of the VAF, but with a slower algebraic t^{-2} decay.
Directory of Open Access Journals (Sweden)
Y. Kamiya
2014-01-01
Full Text Available Gravity is the most familiar force at our natural length scale. However, it is still exotic from the view point of particle physics. The first experimental study of quantum effects under gravity was performed using a cold neutron beam in 1975. Following this, an investigation of gravitationally bound quantum states using ultracold neutrons was started in 2002. This quantum bound system is now well understood, and one can use it as a tunable tool to probe gravity. In this paper, we review a recent measurement of position-space wave functions of such gravitationally bound states and discuss issues related to this analysis, such as neutron loss models in a thin neutron guide, the formulation of phase space quantum mechanics, and UCN position sensitive detectors. The quantum modulation of neutron bound states measured in this experiment shows good agreement with the prediction from quantum mechanics.
A TOCA/CDC-42/PAR/WAVE functional module required for retrograde endocytic recycling.
Bai, Zhiyong; Grant, Barth D
2015-03-24
Endosome-to-Golgi transport is required for the function of many key membrane proteins and lipids, including signaling receptors, small-molecule transporters, and adhesion proteins. The retromer complex is well-known for its role in cargo sorting and vesicle budding from early endosomes, in most cases leading to cargo fusion with the trans-Golgi network (TGN). Transport from recycling endosomes to the TGN has also been reported, but much less is understood about the molecules that mediate this transport step. Here we provide evidence that the F-BAR domain proteins TOCA-1 and TOCA-2 (Transducer of Cdc42 dependent actin assembly), the small GTPase CDC-42 (Cell division control protein 42), associated polarity proteins PAR-6 (Partitioning defective 6) and PKC-3/atypical protein kinase C, and the WAVE actin nucleation complex mediate the transport of MIG-14/Wls and TGN-38/TGN38 cargo proteins from the recycling endosome to the TGN in Caenorhabditis elegans. Our results indicate that CDC-42, the TOCA proteins, and the WAVE component WVE-1 are enriched on RME-1-positive recycling endosomes in the intestine, unlike retromer components that act on early endosomes. Furthermore, we find that retrograde cargo TGN-38 is trapped in early endosomes after depletion of SNX-3 (a retromer component) but is mainly trapped in recycling endosomes after depletion of CDC-42, indicating that the CDC-42-associated complex functions after retromer in a distinct organelle. Thus, we identify a group of interacting proteins that mediate retrograde recycling, and link these proteins to a poorly understood trafficking step, recycling endosome-to-Golgi transport. We also provide evidence for the physiological importance of this pathway in WNT signaling.
A TOCA/CDC-42/PAR/WAVE functional module required for retrograde endocytic recycling
Bai, Zhiyong; Grant, Barth D.
2015-01-01
Endosome-to-Golgi transport is required for the function of many key membrane proteins and lipids, including signaling receptors, small-molecule transporters, and adhesion proteins. The retromer complex is well-known for its role in cargo sorting and vesicle budding from early endosomes, in most cases leading to cargo fusion with the trans-Golgi network (TGN). Transport from recycling endosomes to the TGN has also been reported, but much less is understood about the molecules that mediate this transport step. Here we provide evidence that the F-BAR domain proteins TOCA-1 and TOCA-2 (Transducer of Cdc42 dependent actin assembly), the small GTPase CDC-42 (Cell division control protein 42), associated polarity proteins PAR-6 (Partitioning defective 6) and PKC-3/atypical protein kinase C, and the WAVE actin nucleation complex mediate the transport of MIG-14/Wls and TGN-38/TGN38 cargo proteins from the recycling endosome to the TGN in Caenorhabditis elegans. Our results indicate that CDC-42, the TOCA proteins, and the WAVE component WVE-1 are enriched on RME-1–positive recycling endosomes in the intestine, unlike retromer components that act on early endosomes. Furthermore, we find that retrograde cargo TGN-38 is trapped in early endosomes after depletion of SNX-3 (a retromer component) but is mainly trapped in recycling endosomes after depletion of CDC-42, indicating that the CDC-42–associated complex functions after retromer in a distinct organelle. Thus, we identify a group of interacting proteins that mediate retrograde recycling, and link these proteins to a poorly understood trafficking step, recycling endosome-to-Golgi transport. We also provide evidence for the physiological importance of this pathway in WNT signaling. PMID:25775511
TUNING IN TO FISH SWIMMING WAVES - BODY FORM, SWIMMING MODE AND MUSCLE FUNCTION
WARDLE, CS; VIDELER, JJ; ALTRINGHAM, JD
Most fish species swim with lateral body undulations running from head to tail, These waves run more slowly than the waves of muscle activation causing them, reflecting the effect of the interaction between the fish's body and the reactive forces from the water, The coupling between both waves
Wave function of the Universe, preferred reference frame effects and metric signature transition
Ghaffarnejad, Hossein
2013-01-01
Extending the Brans Dicke (BD) gravity theory in the presence of power-law self interacting potential $\\thicksim\\phi^n,$ action functional of a dynamical unit-time-like four vector field $N_{\\mu}$ and action functional of perfect fluid matter field, we study classical and quantum approaches of a flat Robertson-Walker (RW) space time. In the classical approach we use slow-roll condition of the potential $V(\\phi),$ and obtain power-law inflationary cosmological model which exhibits metric signature transition at the origin of time. Our solution follows $n\\approx-4,$ with negative barotropic index $\\gamma\\approx-1$ corresponding to dark matter perfect fluid and $\\omega\\geq4\\times10^4$ corresponding to the experimentally redicted value on the BD parameter. Deceleration parameter is obtained also as $q\\approx-1.$ Applying a minisuperspace model of quantum cosmology, we derive corresponding Wheeler DeWitt (WD) wave functional equation of the system with a nonzero ADM mass. Minisuperspace potential of the WD equatio...
Qian, Zheng-Hua; Jin, Feng; Lu, Tianjian; Kishimoto, Kikuo; Hirose, Sohichi
2010-01-01
The effect of initial stress on the propagation behavior of Love waves in a piezoelectric half-space of polarized ceramics carrying a functionally graded material (FGM) layer is analytically investigated in this paper from the three-dimensional equations of linear piezoelectricity. The analytical solutions are obtained for the dispersion relations of Love wave propagating in this kind of structure with initial stress for both electrical open case and electrical short case, respectively. One numerical example is given to graphically illustrate the effect of initial stress on dispersive curve, phase velocity and electromechanical coupling factor of the Love wave propagation. The results reported here are meaningful for the design of surface acoustic wave (SAW) devices with high performance.
Flatté, Stanley M.; Stoughton, Roland B.
1986-06-01
High-frequency (≳ 1 cpd) variations in travel time of acoustic transmissions over ocean mesoscale distances are known to be dominated by the effects of internal wave displacements of the sound speed stratification (Flatté et al., 1979; Flatté, 1983a). Variations in the difference in travel time between transmissions in opposite directions along the same path (reciprocal transmissions) are dominated by internal wave currents [Munk et al., 1981]. We investigate the usefulness of a two-mooring acoustic system for determining the statistical variances of internal wave displacements and currents as a function of depth, geographical position, and time. We find that Statistical fluctuations in the internal wave field itself prevent recovery of range-dependent information between the two moorings. However, range-averaged information can be obtained about mean energy level and about vertical energy migration. We find that uncertainties in the buoyancy and sound speed profiles do not significantly affect the usefulness of the method.
New function of Mittag-Leffler type and its application in the fractional diffusion-wave equation
Energy Technology Data Exchange (ETDEWEB)
Yu Rui [Department of Applied Mathematics, Dalian University of Technology, Dalian 116024 (China)]. E-mail: joyfm810909@yahoo.com.cn; Zhang Hongqing [Department of Applied Mathematics, Dalian University of Technology, Dalian 116024 (China)
2006-11-15
The classical Mittag-Leffler (M-L) functions have already proved their efficiency as solutions of fractional-order differential and integral equations. In this paper we introduce a modified M-L type function and deduce its important integral transforms. Then the solution of the initial-boundary value problem for the so-called fractional diffusion-wave equation with real-order time and space derivatives is given by using the inverse Fourier transform of the new function.
Neutrino mass, electron capture, and the shake-off contributions
Faessler, Amand; Gastaldo, Loredana; Šimkovic, Fedor
2017-04-01
Electron capture can determine the electron neutrino mass, while the β decay of tritium measures the electron antineutrino mass and the neutrinoless double β decay observes the Majorana neutrino mass. In electron capture, e.g., Ho16367+e-→Dy16366*+νe , one can determine the electron neutrino mass from the upper end of the decay spectrum of the excited Dy, which is given by the Q value minus the neutrino mass. The excitation of Dy is described by one, two, and even three hole excitations limited by the Q value. These states decay by x-ray and Auger electron emissions. The total decay energy is measured in a bolometer. These excitations have been studied by Robertson and by Faessler et al. In addition the daughter atom Dy can also be excited by moving in the capture process one (or more) electrons into the continuum. The escape of these continuum electrons is automatically included in the experimental bolometer spectrum. Recently a method developed by Intemann and Pollock was used by DeRujula and Lusignoli for a rough estimate of this shake-off process for "s " wave electrons in capture on 163Ho. The purpose of the present work is to give a more reliable description of "s " wave shake-off in electron capture on holmium. One uses the sudden approximation to calculate the spectrum of the decay of Dy16366* after electron capture on Ho16367. For that one needs very accurate atomic wave functions of Ho in its ground state and excited atomic wave functions of Dy including a description of the continuum electrons. DeRujula and Lusignoli use screened nonrelativistic Coulomb wave functions for the Ho electrons 3 s and 4 s and calculate the Dy* states by first-order perturbation theory based on Ho. In the present approach the wave functions of Ho and Dy* are determined self-consistently with the antisymmetrized relativistic Dirac-Hartree-Fock approach. The relativistic continuum electron wave functions for the ionized Dy* are obtained in the corresponding self
Gao, W; Cheng, H; Zhang, S S; Liu, H P
2015-01-01
We have investigated the wave-function feature of Rydberg sodium in a uniform electric field and found that the core-induced interaction of non-hydrogenic atom in electric field can be directly visualized in the wave-function. As is well known, the hydrogen atom in electric field can be separated in parabolic coordinates (\\eta, \\xi), whose eigen-function can show a clear pattern towards negative and positive directions corresponding to the so-called red and blue states without ambiguity, respectively. It can be served as a complete orthogonal basis set to study the core-induced interaction of non-hydrogenic atom in electric field. Owing to complete different patterns of the probability distribution for red and blue states, the interaction can be visualized in the wave-function directly via superposition. Moreover, the constructive and destructive interferences between red and blue states are also observed in the wave-function, explicitly explaining the experimental measurement for the spectral oscillator stre...
Verma, Pragya; Truhlar, Donald G
2017-05-24
Dipole moments are the first moment of electron density and are fundamental quantities that are often available from experiments. An exchange-correlation functional that leads to an accurate representation of the charge distribution of a molecule should accurately predict the dipole moments of the molecule. It is well known that Kohn-Sham density functional theory (DFT) is more accurate for the energetics of single-reference systems than for the energetics of multi-reference ones, but there has been less study of charge distributions. In this work, we benchmark 48 density functionals chosen with various combinations of ingredients, against accurate experimental data for dipole moments of 78 molecules, in particular 55 single-reference molecules and 23 multi-reference ones. We chose both organic and inorganic molecules, and within the category of inorganic molecules there are both main-group and transition-metal-containing molecules, with some of them being multi-reference. As one would expect, the multi-reference molecules are not as well described by single-reference DFT, and the functionals tested in this work do show larger mean unsigned errors (MUEs) for the 23 multi-reference molecules than the single-reference ones. Five of the 78 molecules have relatively large experimental error bars and were therefore not included in calculating the overall MUEs. For the 73 molecules not excluded, we find that three of the hybrid functionals, B97-1, PBE0, and TPSSh (each with less than or equal to 25% Hartree-Fock (HF) exchange), the range-separated hybrid functional, HSE06 (with HF exchange decreasing from 25% to 0 as interelectronic distance increases), and the hybrid functional, PW6B95 (with 28% HF exchange) are the best performing functionals with each yielding an MUE of 0.18 D. Perhaps the most significant finding of this study is that there exists great similarity among the success rate of various functionals in predicting dipole moments. In particular, of 39
Energy Technology Data Exchange (ETDEWEB)
Julia, J; Nyblade, A; Hansen, S; Rodgers, A; Matzel, E
2009-07-06
In this project, we are developing models of lithospheric structure for a wide variety of tectonic regions throughout Eurasia and the Middle East by regionalizing 1D velocity models obtained by jointly inverting P-wave and S-wave receiver functions with Rayleigh wave group and phase velocities. We expect the regionalized velocity models will improve our ability to predict travel-times for local and regional phases, such as Pg, Pn, Sn and Lg, as well as travel-times for body-waves at upper mantle triplication distances in both seismic and aseismic regions of Eurasia and the Middle East. We anticipate the models will help inform and strengthen ongoing and future efforts within the NNSA labs to develop 3D velocity models for Eurasia and the Middle East, and will assist in obtaining model-based predictions where no empirical data are available and for improving locations from sparse networks using kriging. The codes needed to conduct the joint inversion of P-wave receiver functions (PRFs), S-wave receiver functions (SRFs), and dispersion velocities have already been assembled as part of ongoing research on lithospheric structure in Africa. The methodology has been tested with synthetic 'data' and case studies have been investigated with data collected at an open broadband stations in South Africa. PRFs constrain the size and S-P travel-time of seismic discontinuities in the crust and uppermost mantle, SRFs constrain the size and P-S travel-time of the lithosphere-asthenosphere boundary, and dispersion velocities constrain average S-wave velocity within frequency-dependent depth-ranges. Preliminary results show that the combination yields integrated 1D velocity models local to the recording station, where the discontinuities constrained by the receiver functions are superimposed to a background velocity model constrained by the dispersion velocities. In our first year of this project we will (i) generate 1D velocity models for open broadband seismic stations
Maouche, Naima; Ktari, Nadia; Bakas, Idriss; Fourati, Najla; Zerrouki, Chouki; Seydou, Mahamadou; Maurel, François; Chehimi, Mohammed Mehdi
2015-11-01
A surface acoustic wave sensor operating at 104 MHz and functionalized with a polypyrrole molecularly imprinted polymer has been designed for selective detection of dopamine (DA). Optimization of pyrrole/DA ratio, polymerization and immersion times permitted to obtain a highly selective sensor, which has a sensitivity of 0.55°/mM (≈ 550 Hz/mM) and a detection limit of ≈ 10 nM. Morphology and related roughness parameters of molecularly imprinted polymer surfaces, before and after extraction of DA, as well as that of the non imprinted polymer were characterized by atomic force microscopy. The developed chemosensor selectively recognized dopamine over the structurally similar compound 4-hydroxyphenethylamine (referred as tyramine), or ascorbic acid,which co-exists with DA in body fluids at a much higher concentration. Selectivity tests were also carried out with dihydroxybenzene, for which an unexpected phase variation of order of 75% of the DA one was observed. Quantum chemical calculations, based on the density functional theory, were carried out to determine the nature of interactions between each analyte and the PPy matrix and the DA imprinted PPy polypyrrole sensing layer in order to account for the important phase variation observed during dihydroxybenzene injection. Copyright © 2015 John Wiley & Sons, Ltd.
Effects of Simulated Heat Waves on Cardiovascular Functions in Senile Mice
Directory of Open Access Journals (Sweden)
Xiakun Zhang
2014-08-01
Full Text Available The mechanism of the effects of simulated heat waves on cardiovascular disease in senile mice was investigated. Heat waves were simulated in a TEM1880 meteorological environment simulation chamber, according to a heat wave that occurred in July 2001 in Nanjing, China. Eighteen senile mice were divided into control, heat wave, and heat wave BH4 groups, respectively. Mice in the heat wave and heat wave BH4 groups were exposed to simulated heat waves in the simulation chamber. The levels of ET-1, NO, HSP60, SOD, TNF, sICAM-1, and HIF-1α in each group of mice were measured after heat wave simulation. Results show that heat waves decreased SOD activity in the myocardial tissue of senile mice, increased NO, HSP60, TNF, sICAM-1, and HIF-1α levels, and slightly decreased ET-1 levels, BH4 can relieve the effects of heat waves on various biological indicators. After a comprehensive analysis of the experiments above, we draw the followings conclusions regarding the influence of heat waves on senile mice: excess HSP60 activated immune cells, and induced endothelial cells and macrophages to secrete large amounts of ICAM-1, TNF-α, and other inflammatory cytokines, it also activated the inflammation response in the body and damaged the coronary endothelial cell structure, which increased the permeability of blood vessel intima and decreased SOD activity in cardiac tissues. The oxidation of lipoproteins in the blood increased, and large amounts of cholesterol were generated. Cholesterol penetrated the intima and deposited on the blood vessel wall, forming atherosclerosis and leading to the occurrence of cardiovascular disease in senile mice. These results maybe are useful for studying the effects of heat waves on elderly humans, which we discussed in the discussion chapter.
Rabanal-León, Walter A; Murillo-López, Juliana A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro
2015-09-24
The high interest in lanthanide chemistry, and particularly in their luminescence, has been encouraged by the need of understanding the lanthanide chemical coordination and how the design of new luminescent materials can be affected by this. This work is focused on the understanding of the electronic structure, bonding nature, and optical properties of a set of lanthanide hexaaza macrocyclic complexes, which can lead to potential optical applications. Here we found that the DFT ground state of the open-shell complexes are mainly characterized by the manifold of low lying f states, having small HOMO-LUMO energy gaps. The results obtained from the wave function theory calculations (SO-RASSI) put on evidence the multiconfigurational character of their ground state and it is observed that the large spin-orbit coupling and the weak crystal field produce a strong mix of the ground and the excited states. The electron localization function (ELF) and the energy decomposition analysis (EDA) support the idea of a dative interaction between the macrocyclic ligand and the lanthanide center for all the studied systems; noting that, this interaction has a covalent character, where the d-orbital participation is evidenced from NBO analysis, leaving the f shell completely noninteracting in the chemical bonding. From the optical part we observed in all cases the characteristic intraligand (IL) (π-π*) and ligand to metal charge-transfer (LMCT) bands that are present in the ultraviolet and visible regions, and for the open-shell complexes we found the inherent f-f electronic transitions on the visible and near-infrared region.
Tesfaye, Meskerem Ruth
Microstrips are open waveguiding structures that are used in electronics. In this research, we compute the effective dielectric constants of open microstrip transmission lines using spheroidal wave functions and the spectral domain method. The microstrips considered are the dielectric filled and the ferrite filled microstrips. The magnetic field, electric field and current density relations for the boundary value problem associated with the open microstrip line are determined using Maxwell's equations. The field quantities and the boundary conditions are transformed to the spectral domain. The integro-differential equations that govern the electromagnetic fields are discretized using Galerkin's generalized moment method in the spectral domain. The effective dielectric constant is calculated for frequencies up to 100 GHZ for waveguides with dimensions on the order of a millimeter. An analysis of dielectric filled microstrips using the Fourier integrals was introduced by Denlinger. The results achieved were dependent on the assumed form of current distribution on the strip, which is not known a priori. Itoh and Mittra approached the problem by combining Galerkin's moment method with the spectral domain method. The difficulty of finding the current distribution exactly is avoided. Galerkin's moment method can be applied using any set of complete basis functions that meet the boundary conditions. If the choice of basis functions is not optimal more expansion terms will be needed to achieve the desired accuracy. This implies solving a larger size matrix. Itoh and Mittra used the Walsh functions to expand the current on the microstrip. The behavior of the current at the edges of the microstrip was not incorporated in the choice of basis functions. Itoh later used sinusoidal functions with edge conditions. The results were better than those achieved using the Walsh functions. Hechtman, et al. later used spheroidal wave functions. More accurate results were achieved and
Analytical Derivation of Three Dimensional Vorticity Function for wave breaking in Surf Zone
Dutta, R.
2015-01-01
In this report, Mathematical model for generalized nonlinear three dimensional wave breaking equations was de- veloped analytically using fully nonlinear extended Boussinesq equations to encompass rotational dynamics in wave breaking zone. The three dimensional equations for vorticity distributions are developed from Reynold based stress equations. Vorticity transport equations are also developed for wave breaking zone. This equations are basic model tools for numerical simulation of surf zon...
DEFF Research Database (Denmark)
Markussen, Troels; Kristensen, Philip Trøst; Tromborg, Bjarne
2006-01-01
Models of carrier dynamics in quantum dots rely strongly on adequate descriptions of the carrier wave functions. In this work we numerically solve the one-band effective mass Schrodinger equation to calculate the capture times of phonon-mediated carrier capture into self-assembled quantum dots...
Estienne, B.; Bernevig, B.A.; Santachiara, R.
2011-01-01
We consider the quasihole wave functions of the non-Abelian Read-Rezayi quantum-Hall states which are given by the conformal blocks of the minimal model WAk−1(k+1,k+2) of the WAk−1 algebra. By studying the degenerate representations of this conformal field theories, we derive a second-order
2007-01-01
black). 13 Comparison of the Sandvol et al. (1998) crustal thicknesses (circles) and 22 the crustal thicknesses inferred from the joint inversion... lithospheric structure of that region and, therefore, originating new studies: Sandvol et al. (1998) computed receiver functions from P-wave...in the Arabian peninsula, Rodgers et al. (1999) estimated lithospheric velocity structure by modeling regional waveforms, and Mokhtar et al. (2001
López-Rosa, S.; Esquivel, R. O.; Plastino, A. R.; Dehesa, J. S.
2015-09-01
In this work we have performed state-of-the-art configuration-interaction (CI) calculations to determine the linear and von Neumann entanglement entropies for the helium-like systems with varying nuclear charge Z in the range 1≤slant Z≤slant 10. The focus of the work resides on determining accurate entanglement values for 2-electron systems with the lowest computational cost through compact CI-wave functions. Our entanglement results for the helium atom fully agree with the results obtained with higher quality wave functions of the Kinoshita type (Dehesa [5]). We find that the correlation energy is linearly related to the entanglement measures associated with the linear and von Neumann entropies of the single-particle reduced density matrizes, which sheds new light on the physical implications of entanglement in helium-like systems. Moreover, we report CI-wave-function-based benchmark results for the entanglement values for all members of the helium isoelectronic series with an accuracy similar to that of Kinoshita-type wave functions. Finally, we give parametric expressions of the linear and von Neumann entanglement measures for two-electron systems as Z varies from 1 to 10.
Bertelli, N.; Valeo, E. J.; Green, D. L.; Gorelenkova, M.; Phillips, C. K.; Podestà, M.; Lee, J. P.; Wright, J. C.; Jaeger, E. F.
2017-05-01
At the power levels required for significant heating and current drive in magnetically-confined toroidal plasma, modification of the particle distribution function from a Maxwellian shape is likely (Stix 1975 Nucl. Fusion 15 737), with consequent changes in wave propagation and in the location and amount of absorption. In order to study these effects computationally, both the finite-Larmor-radius and the high-harmonic fast wave (HHFW), versions of the full-wave, hot-plasma toroidal simulation code TORIC (Brambilla 1999 Plasma Phys. Control. Fusion 41 1 and Brambilla 2002 Plasma Phys. Control. Fusion 44 2423), have been extended to allow the prescription of arbitrary velocity distributions of the form f≤ft({{v}\\parallel},{{v}\\bot},\\psi,θ \\right) . For hydrogen (H) minority heating of a deuterium (D) plasma with anisotropic Maxwellian H distributions, the fractional H absorption varies significantly with changes in parallel temperature but is essentially independent of perpendicular temperature. On the other hand, for HHFW regime with anisotropic Maxwellian fast ion distribution, the fractional beam ion absorption varies mainly with changes in the perpendicular temperature. The evaluation of the wave-field and power absorption, through the full wave solver, with the ion distribution function provided by either a Monte-Carlo particle and Fokker-Planck codes is also examined for Alcator C-Mod and NSTX plasmas. Non-Maxwellian effects generally tend to increase the absorption with respect to the equivalent Maxwellian distribution.
Hoots, C. R.; Schmandt, B.; Clayton, R. W.; Dougherty, S. L.; Hansen, S. M.
2014-12-01
Past seismic imaging studies of the Isabella anomaly in Southern California lacked resolution to distinguish between the two dominating hypotheses for its origin: a fossil slab origin or a foundering lithospheric root of the Sierra Nevada volcanic arc. To definitively distinguish the origin of the anomaly as one, or neither, of these possibilities is important in the understanding of the evolution of continental arcs and the process of subduction termination. To do this, we deployed an array of 44 broadband seismometers from the Isabella anomaly to the coast at latitude 36°N, starting in December 2013. The array has a station spacing of ~7 km spacing filling a gap between the southern and northern California permanent seismic networks (NCSN and SCSN). The array will continue to collect data until summer 2015. We will present preliminary surface wave tomography results using empirical interstation green's functions derived from ambient seismic noise recorded by more than 500 stations that currently or previously surround our array. Initial Ps receiver function images from common conversion point stacking will also be presented. We also use local earthquakes to model the shape and velocity of the Central Valley, as this will be important in correcting the tomography and receiver function images.We also deployed a dense array of short period stations in Peachtree Valley, where the broadband array crossed the San Andreas Fault (SAF). This network will be used to determine the location and level of seismicity on a segment of the SAF where it is creeping.This first batch of results from our broadband seismic experiment should provide new insight into how far the basaltic crust of the Monterey microplate extends inland beneath California and whether the Isabella anomaly is connected to North America or Pacific lithosphere.
Receiver function analysis and preliminary body wave tomography of the MACOMO network in Madagascar
Pratt, M. J.; Wysession, M. E.; Wiens, D. A.; Nyblade, A.; Aleqabi, G. I.; Shore, P.; Rambolamana, G.; Sy Tanjona Andriampenomanana ny Ony, F.; Rakotondraibe, T.
2013-12-01
We present results from a set of seismological studies of the continental island of Madagascar using new seismic data from the NSF-funded MACOMO (MAdagascar, COmores, and MOzambique) IRIS PASSCAL broadband seismometer array. MACOMO involved the deployment during 2011-2013 of 26 broadband seismometers in Madagascar and 6 seismometers in Mozambique, providing the first seismic imaging across the world's 4th-largest island. We present preliminary crustal structure variations from receiver function analyses and body wave tomography results. We calculate radial receiver functions for all Madagascar stations and use the weighted linear regression methodology of Herrmann and Ammon [2002] to invert for shear velocity. Upper mantle and crustal structures from the receiver function analyses are used to help determine starting models for the teleseismic travel-time tomography. The tectonic structure of Madagascar is generally divided into four crustal blocks. Initial seismic imaging shows that the Archean Antongil block that runs along the east of the island has the thickest crust (>40 km) and three Proterozoic terranes that make up the central highlands and are bounded by fault and shear zones are closer to the average crustal thickness (35 km). There has been late Cenozoic intraplate volcanism in northern and central Madagascar (as recently as 1 million years ago), and different hypotheses for its origin will be evaluated by the preliminary results from the three different seismic studies. Complete analyses will be done incorporating seismic data from simultaneous and complementary array of both land- and ocean-based seismometers from French and German deployments.
Pratt, M. J.; Aleqabi, G. I.; Wysession, M. E.; Wiens, D. A.; Nyblade, A.; Shore, P.; Rambolamanana, G.; Tsiriandrimanana, R.; Andriampenomanana Ny Ony, F. S. T.
2014-12-01
The continental crust and upper mantle velocity structure beneath Madagascar remained poorly constrained until recent deployments of broadband seismic instrumentation across the island. The MACOMO (MAdagascar, COmoros and MOzambique), RHUM-RUM (Réunion Hotspot and Upper Mantle - Réunions Unterer Mantel) and the Madagascar Seismic Profile experiments have opened up this region to be studied in detail for the first time. The island is an amalgamation of an Archean craton, associated with the Western Dhawar craton of southern India, and a series of Proterozoic terranes that comprise the backbone of the island (Tucker et al., 2010). A receiver-function analysis has provided both the first Moho depth measurements and spatially discrete 1-D shear velocity results that matched well with known tectonic regions. To provide a more continuous 2-D and 3-D velocity structure map, teleseismic surface wave analysis is employed. Using Helmholtz tomography as implemented by the ASWMS package (Ge, Gaherty and Hutko; 2014), we are able to map phase velocities from the cross-correlation of station pairs at periods 20-100 s. At periods 20-40 s our results compare well with ambient noise analysis results (see poster by Wysession et al. (this meeting)). The prominent features of these results are a distinct low phase-velocity sector beneath the central Itasy region, with a secondary low phase-velocity region to the north of the island. Both the central part of the island and the northern region have experienced geothermal activity in recent times as well as volcanic activity within the last 10,000 years. This may suggest that the crust and underlying mantle in these regions remains at relatively higher temperatures than the surrounding rock. Combining this information with receiver-function analysis, we jointly invert our data for the shear velocity structure. These analyses will constrain the upper mantle seismic velocities in the region, allowing further analysis from body waves to
Karton, Amir; Tarnopolsky, Alex; Lamère, Jean-François; Schatz, George C; Martin, Jan M L
2008-12-18
We present a number of near-exact, nonrelativistic, Born-Oppenheimer reference data sets for the parametrization of more approximate methods (such as DFT functionals). The data were obtained by means of the W4 ab initio computational thermochemistry protocol, which has a 95% confidence interval well below 1 kJ/mol. Our data sets include W4-08, which are total atomization energies of over 100 small molecules that cover varying degrees of nondynamical correlations, and DBH24-W4, which are W4 theory values for Truhlar's set of 24 representative barrier heights. The usual procedure of comparing calculated DFT values with experimental atomization energies is hampered by comparatively large experimental uncertainties in many experimental values and compounds errors due to deficiencies in the DFT functional with those resulting from neglect of relativity and finite nuclear mass. Comparison with accurate, explicitly nonrelativistic, ab initio data avoids these issues. We then proceed to explore the performance of B2x-PLYP-type double hybrid functionals for atomization energies and barrier heights. We find that the optimum hybrids for hydrogen-transfer reactions, heavy-atoms transfers, nucleophilic substitutions, and unimolecular and recombination reactions are quite different from one another: out of these subsets, the heavy-atom transfer reactions are by far the most sensitive to the percentages of Hartree-Fock-type exchange y and MP2-type correlation x in an (x, y) double hybrid. The (42,72) hybrid B2K-PLYP, as reported in a preliminary communication, represents the best compromise between thermochemistry and hydrogen-transfer barriers, while also yielding excellent performance for nucleophilic substitutions. By optimizing for best overall performance on both thermochemistry and the DBH24-W4 data set, however, we find a new (36,65) hybrid which we term B2GP-PLYP. At a slight expense in performance for hydrogen-transfer barrier heights and nucleophilic substitutions, we
Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji
2016-08-18
Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.
Multifractality of wave functions on a Cayley tree: From root to leaves
Sonner, M.; Tikhonov, K. S.; Mirlin, A. D.
2017-12-01
We explore the evolution of wave-function statistics on a finite Bethe lattice (Cayley tree) from the central site ("root") to the boundary ("leaves"). We show that the eigenfunction moments Pq=N〈|ψ | 2 q(i ) 〉 exhibit a multifractal scaling Pq∝N-τq with the volume (number of sites) N at N →∞ . The multifractality spectrum τq depends on the strength of disorder and on the parameter s characterizing the position of the observation point i on the lattice. Specifically, s =r /R , where r is the distance from the observation point to the root, and R is the "radius" of the lattice. We demonstrate that the exponents τq depend linearly on s and determine the evolution of the spectrum with increasing disorder, from delocalized to the localized phase. Analytical results are obtained for the n -orbital model with n ≫1 that can be mapped onto a supersymmetric σ model. These results are supported by numerical simulations (exact diagonalization) of the conventional (n =1 ) Anderson tight-binding model.
Fourier transforms of single-particle wave functions in cylindrical coordinates
Energy Technology Data Exchange (ETDEWEB)
Rizea, M. [National Institute of Physics and Nuclear Engineering, ' ' Horia Hulubei' ' , Bucharest (Romania); Carjan, N. [National Institute of Physics and Nuclear Engineering, ' ' Horia Hulubei' ' , Bucharest (Romania); Joint Institute for Nuclear Research, FLNR, Dubna, Moscow Region (Russian Federation); University of Bordeaux, CENBG, Gradignan (France)
2016-12-15
A formalism and the corresponding numerical procedures that calculate the Fourier transform of a single-particle wave function defined on a grid of cylindrical (ρ, z) coordinates is presented. Single-particle states in spherical and deformed nuclei have been chosen in view of future applications in the field of nuclear reactions. Bidimensional plots of the probability that the nucleon's momentum has a given value K = √(k{sub ρ}{sup 2}+k{sub z}{sup 2}) are produced and from them the K -distributions are deduced. Three potentials have been investigated: (a) a sharp surface spherical well (i.e., of constant depth), (b) a spherical Woods-Saxon potential (i.e., diffuse surface) and (c) a deformed potential of Woods-Saxon type. In the first case the momenta are as well defined as allowed by the uncertainty principle. Depending on the state, their distributions have up to three separated peaks as a consequence of the up to three circular ridges of the bidimensional probabilities plots. In the second case the diffuseness allows very low momenta to be always populated thus creating tails towards the origin (K = 0). The peaks are still present but not well separated. In the third case the deformation transforms the above mentioned circular ridges into ellipses thus spreading the K-values along them. As a consequence the K-distributions have only one broad peak. (orig.)
Inflation including collapse of the wave function: the quasi-de Sitter case
Energy Technology Data Exchange (ETDEWEB)
Leon, Gabriel [Universidad de Buenos Aires, Ciudad Universitaria-PabI, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina); Landau, Susana J. [Universidad de Buenos Aires y IFIBA, CONICET, Ciudad Universitaria-PabI, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina); Piccirilli, Maria Pia [Universidad Nacional de La Plata, Grupo de Astrofisica, Relatividad y Cosmologia, Facultad de Ciencias Astronomicas y Geofisicas, Pcia de Buenos Aires (Argentina)
2015-08-15
The precise physical mechanism describing the emergence of the seeds of cosmic structure from a perfect isotropic and homogeneous universe has not been fully explained by the standard version of inflationary models. To handle this shortcoming, D. Sudarsky and collaborators have developed a proposal: the self-induced collapse hypothesis. In this scheme, the objective collapse of the inflaton wave function is responsible for the emergence of inhomogeneity and anisotropy at all scales. In previous papers, the proposal was developed with an almost exact de Sitter space-time approximation for the background that led to a perfect scale-invariant power spectrum. In the present article, we consider a full quasi-de Sitter expansion and calculate the primordial power spectrum for three different choices of the self-induced collapse. The consideration of a quasi-de Sitter background allows us to distinguish departures from an exact scale-invariant power spectrum that are due to the inclusion of the collapse hypothesis. These deviations are also different from the prediction of standard inflationary models with a running spectral index. A comparison with the primordial power spectrum and the CMB temperature fluctuation spectrum preferred by the latest observational data is also discussed. From the analysis performed in this work, it follows that most of the collapse schemes analyzed in this paper are viable candidates to explain the present observations of the CMB fluctuation spectrum. (orig.)
A 1D pulse wave propagation model of the hemodynamics of calf muscle pump function.
Keijsers, J M T; Leguy, C A D; Huberts, W; Narracott, A J; Rittweger, J; van de Vosse, F N
2015-07-01
The calf muscle pump is a mechanism which increases venous return and thereby compensates for the fluid shift towards the lower body during standing. During a muscle contraction, the embedded deep veins collapse and venous return increases. In the subsequent relaxation phase, muscle perfusion increases due to increased perfusion pressure, as the proximal venous valves temporarily reduce the distal venous pressure (shielding). The superficial and deep veins are connected via perforators, which contain valves allowing flow in the superficial-to-deep direction. The aim of this study is to investigate and quantify the physiological mechanisms of the calf muscle pump, including the effect of venous valves, hydrostatic pressure, and the superficial venous system. Using a one-dimensional pulse wave propagation model, a muscle contraction is simulated by increasing the extravascular pressure in the deep venous segments. The hemodynamics are studied in three different configurations: a single artery-vein configuration with and without valves and a more detailed configuration including a superficial vein. Proximal venous valves increase effective venous return by 53% by preventing reflux. Furthermore, the proximal valves shielding function increases perfusion following contraction. Finally, the superficial system aids in maintaining the perfusion during the contraction phase and reduces the refilling time by 37%. © 2015 The Authors. International Journal for Numerical Methods in Biomedical Engineering published by John Wiley & Sons Ltd.
Cao, Hujia; Ma, Junliang; Huang, Lin; Qin, Haiyan; Meng, Renyang; Li, Yang; Peng, Xiaogang
2016-12-07
Single-molecular spectroscopy reveals that photoluminescence (PL) of a single quantum dot blinks, randomly switching between bright and dim/dark states under constant photoexcitation, and quantum dots photobleach readily. These facts cast great doubts on potential applications of these promising emitters. After ∼20 years of efforts, synthesis of nonblinking quantum dots is still challenging, with nonblinking quantum dots only available in red-emitting window. Here we report synthesis of nonblinking quantum dots covering most part of the visible window using a new synthetic strategy, i.e., confining the excited-state wave functions of the core/shell quantum dots within the core quantum dot and its inner shells (≤ ∼5 monolayers). For the red-emitting ones, the new synthetic strategy yields nonblinking quantum dots with small sizes (∼8 nm in diameter) and improved nonblinking properties. These new nonblinking quantum dots are found to be antibleaching. Results further imply that the PL blinking and photobleaching of quantum dots are likely related to each other.