A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect

Fan Wang; Ziegler, Tom
October 2005
Journal of Chemical Physics;10/15/2005, Vol. 123 Issue 15, p154102
Academic Journal
In the present work we have proposed an approximate time-dependent density-functional theory (TDDFT) formalism to deal with the influence of spin-orbit coupling effect on the excitation energies for closed-shell systems. In this formalism scalar relativistic TDDFT calculations are first performed to determine the lowest single-group excited states and the spin-orbit coupling operator is applied to these single-group excited states to obtain the excitation energies with spin-orbit coupling effects included. The computational effort of the present method is much smaller than that of the two-component TDDFT formalism and this method can be applied to medium-size systems containing heavy elements. The compositions of the double-group excited states in terms of single-group singlet and triplet excited states are obtained automatically from the calculations. The calculated excitation energies based on the present formalism show that this formalism affords reasonable excitation energies for transitions not involving 5p and 6p orbitals. For transitions involving 5p orbitals, one can still obtain acceptable results for excitations with a small truncation error, while the formalism will fail for transitions involving 6p orbitals, especially 6p1/2 spinors.


Related Articles

  • Particle-triaxial rotor calculations for the low-lying states with negative parity in 193Os. Petkov, P.; Von Brentano, P.; Jolie, J.; Jolos, R. V. // European Physical Journal A -- Hadrons & Nuclei;May2008, Vol. 36 Issue 2, p127 

    It is shown that the particle-triaxial rotor model is able to describe the low-lying levels with negative parity in 193Os supporting their doublet structure. At low excitation energy, the model calculations can be used for a clarification of the spin assignments in cases where they are...

  • The isovector imaginary neutron potential: a key ingredient for the r-process nucleosynthesis. Goriely, S.; Delaroche, J.-P. // AIP Conference Proceedings;5/12/2008, Vol. 1012 Issue 1, p350 

    The isovector contribution to the imaginary component of the microscopic optical model potential is adjusted on experimental neutron strength function data. Within the Brückner–Hartree–Fock approximation of Jeukenne-Lejeune-Mahaux, it is shown that experimental data favours a...

  • Distributions for Excitation Energy and Kinetic Energy in Nuclear Fission. Faust, Herbert R.; Zongyu Bao // AIP Conference Proceedings;2005, Vol. 798 Issue 1, p221 

    New experiments on the kinetic energy distribution functions of fission fragments have shown, that the probability of excitation is a function of the Q-value of the specific mass/charge split, and a function of the nuclear charge of the fissioning actinide. Both, Q-value and nuclear charge Zc...

  • Extracting Experimental Level Densities in A ∼ 207 – 208 Nuclei. Syed, Naeem-Ul-Hasan; Guttormsen, M.; Siem, S.; Ingebretsen, F.; Lönnroth, T.; Rekstad, J.; Schiller, A.; Sunde, A. C.; Chankova, R.; Ødegård, S. W. // AIP Conference Proceedings;2006, Vol. 831 Issue 1, p548 

    The energy dependent nuclear level densities of 205–208Pb nuclei below the nuclear binding energies were determined by using the Oslo method. The experimental primary γ-ray per excitation energy bin have been extracted for scattering and transfer reactions. The Axel-Brink hypothesis...

  • Recent Results from the Excitation of Dipole States at the HIγS Facility. Tonchev, A. P.; Angell, C.; Hammond, S.; Hutcheson, A.; Karwowski, H. J.; Kelley, J. H.; Kwan, E.; Rusev, G.; Tornow, W.; Tsoneva, N. // AIP Conference Proceedings;1/28/2009, Vol. 1090 Issue 1, p74 

    High-sensitivity studies of E1 and M1 excitations observed in the 138Ba(γ,γ′) reaction at energies below the neutron emission threshold have been performed. The electric dipole character of the so-called “pygmy” mode was experimentally verified for excitations from...

  • Tuning Effects in Nuclear Excitations. Sukhoruchkin, S. I.; Soroko, Z. N.; Sukhoruchkin, D. S. // AIP Conference Proceedings;1/28/2009, Vol. 1090 Issue 1, p641 

    Rational relations in values of stable intervals in near-magic nuclei with Z = 26–29 confirm the presence of tuning effect in nuclear data.

  • Spin Distribution in Nuclear Level Schemes. von Egidy, T.; Bucurescu, D. // AIP Conference Proceedings;1/28/2009, Vol. 1090 Issue 1, p184 

    The spin cut-off parameter σ has been determined for experimental low-excitation energy spin distributions of 310 nuclei between 18F and 251Cf (more than 8000 levels with their spin). The results indicate a weak dependence on the mass number, σ2∼A0.30, and a strong even-odd spin...

  • α-cluster structure in light N≠Z nuclei. Goldberg, V. Z.; Rogachev, G. V.; Johnson, E. D.; Brown, S.; Miller, L. E.; Al-Abdullah, T.; Cherubini, S.; Chubarian, G. G.; Fu, C.; Gulino, M.; Green, B.; Hardy, J.; Kemper, K.; La Cognata, M.; Lattuada, M.; Mukhamedzhanov, A.; Mitchell, J.; Momotyuk, O.; McCleskey, M.; Pizzone, R. G. // AIP Conference Proceedings;3/4/2009, Vol. 1098 Issue 1, p213 

    The clustering phenomena in light N≠Z nuclei are discussed. Measurements of resonance elastic scattering of 14C on 4He, and the excitation functions for the 9Be(p,α)6Li(T = 1) reaction has been performed. All measurements were made in inverse kinematics. The excitation functions were...

  • High-resolution study of 0+ and 2+ excitations in 168Er with the ( p, t) reaction. Bucurescu, D.; Casten, R.; Graw, G.; Jolie, J.; Braun, N.; Brentano, P.; Faestermann, T.; Heinze, S.; Hertenberger, R.; Iudice, N.; Krücken, R.; Mahgoub, M.; Meyer, D.; Möller, O.; Mücher, D.; Scholl, C.; Shirikova, N.; Sun, Y.; Sushkov, A.; Wirth, H. // Physics of Atomic Nuclei;Aug2007, Vol. 70 Issue 8, p1336 

    Excited states in the deformed nucleus 168Er have been studied with high energy resolution in the ( p, t) reaction, with the Munich Q3D spectrograph. A large number of excited 0+ states (25) and 2+ states (64) have been assigned up to 4.0-MeV excitation energy. This allows detailed...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics