An electronic Hamiltonian for origin independent calculations of magnetic properties

Helgaker, Trygve; Jo\rgensen, Poul
August 1991
Journal of Chemical Physics;8/15/1991, Vol. 95 Issue 4, p2595
Academic Journal
A gauge origin independent formalism for the calculation of molecular magnetic properties is presented. Origin independence is obtained by using London’s gauge invariant atomic orbitals, expanding the second quantization Hamiltonian in the external magnetic field and nuclear magnetic moments, and using the resulting expansion terms as perturbation operators in response function calculations. To ensure orthonormality of the molecular orbitals, a field-dependent symmetrical orthonormalization is employed. In this way the gauge dependence of the London orbitals is transferred to the Hamiltonian. The resulting perturbation operators may be used to calculate magnetic properties from any approximate ab initio wave function.


Related Articles

  • Sensitivity analysis of state-specific multireference perturbation theory. Szabados, Ágnes // Journal of Chemical Physics;5/7/2011, Vol. 134 Issue 17, p174113 

    State-specific multireference perturbation theory (SS-MRPT) developed by Mukherjee et al. [Int. J. Mol. Sci. 3, 733 (2002)] is examined focusing on the dependence of the perturbed energy on the initial model space coefficients. It has been observed earlier, that non-physical kinks may appear on...

  • The variations of the hardness and the Kohn-Sham Fukui function under an external perturbation. Fuentealba, P.; Cedillo, A. // Journal of Chemical Physics;5/22/1999, Vol. 110 Issue 20, p9807 

    Presents the equations to study the variation of the hardness and the Kohn-Sham Fukui function under the action of an external perturbation. Perturbative equations involving the Unsold approximation; Dependence of the variation of the Kohn-Sham Fukui function on the knowledge of the highest...

  • Many-Channel Landauer-Like Conductance Formula in a Uniform Magnetic Field. BENAMIRA, F.; ABDELLAOUI, A. // Acta Physica Polonica, A.;Oct2012, Vol. 122 Issue 4, p721 

    Linear-response theory is combined with the Landauer viewpoint to describe quantitatively transport in a four-lead mesoscopic structure within the presence of a uniform magnetic field. A new multichannel magneto-conductance formula is derived in the case where the magnetic field is perpendicular...

  • Low-Energy Singlet Dynamics of Spin-1/2 Kagomé Heisenberg Antiferromagnets. Syromyatnikov, A. V.; Maleyev, S. V. // Journal of Experimental & Theoretical Physics;Mar2004, Vol. 98 Issue 3, p538 

    We suggest a new approach for description of the low-energy sector of spin-1/2 kagomé Heisenberg antiferromagnets (KAFs). We show that a kagomé lattice can be represented as a set of blocks containing 12 spins, having the form of stars and arranged in a triangular lattice. Each of these...

  • Effects of low and high mode number tearing modes in divertor tokamaks. Punjabi, Alkesh; Ali, Halima; Boozer, Allen; Evans, Todd // Physics of Plasmas;Aug2007, Vol. 14 Issue 8, p082503 

    The topological effects of magnetic perturbations on a divertor tokamak, such as DIII-D, are studied using field-line maps that were developed by Punjabi et al. [A. Punjabi, A. Verma, and A. Boozer, Phys. Rev. Lett. 69, 3322 (1992)]. The studies consider both long-wavelength perturbations, such...

  • Modeling of stochastic broadening in a poloidally diverted discharge with piecewise analytic symplectic mapping flux functions. Punjabi, Alkesh; Ali, Halima; Evans, Todd; Boozer, Allen // Physics of Plasmas;Aug2008, Vol. 15 Issue 8, p082507 

    A highly accurate calculation of the magnetic field line Hamiltonian in DIII-D [J. L. Luxon and L. E. Davis, Fusion Technol. 8, 441 (1985)] is made from piecewise analytic equilibrium fit data for shot 115467 3000 ms. The safety factor calculated from this Hamiltonian has a logarithmic...

  • The dynamics of ion with electrostatic waves in a sheared magnetic field. Yu, Limin; Zhang, Xianmei; Sheng, Zheng-Mao // Physics of Plasmas;Dec2011, Vol. 18 Issue 12, p122104 

    The interaction between an ion and multiple electrostatic waves propagating perpendicularly to an ambient magnetic field with shear is investigated. Based on the Lie transformation method, with the wave amplitude and the magnetic shear both as the perturbation parameters, the analytical formulas...

  • Mixing of Meson, Hybrid, and Glueball States. Simonov, Yu. A. // Physics of Atomic Nuclei;Oct2001, Vol. 64 Issue 10, p1876 

    An effective QCD Hamiltonian is constructed with the aid of the background perturbation theory and relativistic Feynman-Schwinger path integrals for Green's functions. The resulting spectrum displays mass gaps of about 1 GeV when an additional valence gluon is added to the bound state. The...

  • Effective Hamiltonian for near-degenerate states in relativistic direct perturbation theory.... Rutkowski, A.; Schwarz, W.H.E. // Journal of Chemical Physics;8/8/1998, Vol. 109 Issue 6, p2135 

    Illustrates an effective Hamiltonian approach to the Dirac equation. Application of Moller Bloch approach within the direct perturbation theory; Results of calculations for groups of excited potential curves of the one-electron hydrogen ion; Presentation of most efficient approach.


Read the Article


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

Try another library?
Sign out of this library

Other Topics