Search results for "Diagonal"
showing 10 items of 124 documents
Hyperfine structure in 5s 4d 3 D ?5snf transitions of87Sr
1993
The hyperfine spectra of the 5s4d3D1-5s20f, 5s4d3D2-5s23f, and 5s 4d3D3-5s32f transitions of87Sr (I=9/2) have been measured by collinear fast beam laser spectroscopy. The structure in the upper configurations is highly perturbed by fine structure splitting that is of comparable size to the hyperfine interaction energy. These perturbations can be adequately treated with conventional matrix diagonalization methods, using the 5s-electron magnetic dipole interaction terma5s and the unperturbed fine structure splittings as input parameters. Additionally, hyperfine constants for the lower 5s4d3D configurations, including theA- andB-factors and a separation of the individuals- andd-electron contri…
Improved Algorithms for the Modeling of Vibrational Polyads of Polyatomic Molecules: Application toT,O, andC3Molecules
1997
Abstract Improved algorithms for the construction of rovibrational operators of polyatomic molecules are presented. Vibrationally diagonal and off-diagonal terms are obtained by a specific coupling scheme of creation and annihilation elementary operators. Recursive procedures are used to generate all possible terms and associated basis functions as well as to calculate matrix elements and commutators. Explicit formulations are given forTd,Oh, andC3vmolecules.
dc transport in dissipative disordered one-dimensional systems
1995
We present a numerical study of the dc transport properties of dissipative disordered chains which are described by linear ensembles of interconnected scatterers. The elastic-scattering amplitudes are derived from an Anderson Hamiltonian with diagonal (site) disorder. Inelastic scattering is accounted for by connecting the sites of the Anderson chain to separate external electron reservoirs. The calculated wave-vector-dependent transmission probabilities are discussed for chains with different lengths and for different degrees of dissipation. Using the Landauer-B\"uttiker approach we obtain the dc resistance of the considered samples. Our results demonstrate the rather intricate competition…
Multicomponent density-functional theory for time-dependent systems
2007
We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried out in order to achieve an electron density that reflects the internal symmetry of the system. We discuss the implications of this body-fixed frame transformation and establish a Runge-Gross-type theorem and derive Kohn-Sham equations for the electrons and nuclei. We illustrate the formalism by performing calculations on a one-dimensional diatomic molecule for which the many-body Schrodinger equati…
Limits in the characteristic function description of non-Lindblad-type open quantum systems
2005
In this paper I investigate the usability of the characteristic functions for the description of the dynamics of open quantum systems focussing on non-Lindblad-type master equations. I consider, as an example, a non-Markovian generalized master equation containing a memory kernel which may lead to nonphysical time evolutions characterized by negative values of the density matrix diagonal elements [S.M. Barnett and S. Stenholm, Phys. Rev. A {\bf 64}, 033808 (2001)]. The main result of the paper is to demonstrate that there exist situations in which the symmetrically ordered characteristic function is perfectly well defined while the corresponding density matrix loses positivity. Therefore no…
Perturbative triples corrections in state-specific multireference coupled cluster theory
2010
We formulated and implemented a perturbative triples correction for the state-specific multireference coupled cluster approach with singles and doubles suggested by Mukherjee and co-workers, Mk-MRCCSD [Mol. Phys. 94, 157 (1998)]. Our derivation of the energy correction [Mk-MRCCSD(T)] is based on a constrained search for stationary points of the Mk-MRCC energy functional together with a perturbative expansion with respect to the appearing triples cluster operator. The Lambda-Mk-MRCCSD(T) approach derived in this way consists in (1) a correction to the off-diagonal matrix elements of the effective Hamiltonian which is unique to coupled cluster methods based on the Jeziorski-Monkhorst ansatz, …
Energy spectrum and transport properties of the two-dimensional t-J model
1992
Abstract The formation of a ferromagnetically ordered region around a hole in the two-dimensional t-J model is investigated. The energy bands characterized by different values of the z-component of the total spin are analysed. A strong anisotropy of the lower-energy bands is found. For intermediate coupling of additionally included optical phonons, this anisotropy leads to a large polaronic state with an anisotropic envelope oriented along the plane diagonals. In the strong-coupling case the competition between the hole-magnon and the hole-phonon interactions prevents the formation of ferrons. Owing to the large effective mass in both cases, the hole transport takes place via hopping, with …
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction.
2007
A perturbative scheme for the treatment of electron-correlation effects on the diagonal Born-Oppenheimer correction (DBOC) is suggested. Utilizing the usual Moller-Plesset partitioning of the Hamiltonian formulas for first and second orders (termed as MP1 and MP2) are obtained by expanding the wave function in the corresponding coupled-cluster expressions for the DBOC[J. Gauss et al., J. Chem. Phys. 125, 144111 (2006)]. The obtained expressions are recast in terms of one- and two-particle density matrices in order to take advantage of existing analytic second-derivative implementations for many-body methods. Test calculations show that both MP1 and MP2 recover large fractions (on average 90…
Self‐consistent intermediate Hamiltonians : A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing
1995
This paper presents a new self‐consistent dressing of a singles and doubles configuration interaction matrix which insures size‐consistency, separability into closed‐shell subsystems if localized molecular orbitals (MOs) are used, and which includes all fourth order corrections. This method yields, among several schemes, a reformulation of the coupled cluster method, including fully the cluster operators of single and double excitations, and partially those of the triples (Bartlett’s algorithm named CCSDT‐1a). Further improvement can be easily included by adding exclusion principle violating corrections. Since it leads to a matrix diagonalization, the method behaves correctly in case of nea…
Super-Planckian axions from near-conformality
2019
We present a novel framework for obtaining large hierarchies in axion decay constants as well as trans-Planckian field excursions, with no need for tuning or a large number of fields. We consider a model with two or more conformal field theories with a common cutoff, which are linked by a gauged diagonal symmetry. This construction is dual to the geometry of a warped space with two or more throats glued at a common brane. Besides allowing for calculability, the dual picture makes it possible to interpret the hierarchy of decay constants entirely in terms of the geometry. Our setup can be applied to any framework which requires large field excursions or multiple hierarchies of decay constant…