Search results for "Matrix"

Can coupled-cluster theory treat conical intersections?

2007

Conical intersections between electronic states are of great importance for the understanding of radiationless ultrafast relaxation processes. In particular, accidental degeneracies of hypersurfaces, i.e., between states of the same symmetry, become increasingly relevant for larger molecular systems. Coupled-cluster theory, including both single and multireference based schemes, offers a size-extensive description of the electronic wave function, but it sacrifices the Hermitian character of the theory. In this contribution, we examine the consequences of anti-Hermitian contributions to the coupling matrix element between near-degenerate states such as linear dependent eigenvectors and compl…

Exact analytic expressions for electromagnetic propagation in a finite one-dimensional periodic multilayer

2004

Translation Matrix Formalism has been used to find an exact analytic solution for light propagation in a finite one-dimensional (1-D) periodic stratified structure. This modal approach allows to derive a closed formula for the electric field in every point of the structure, by simply imposing a convenient form for the boundary conditions. As an example it is also shown how to extend this result to gratings featuring defects.

Nonlinear anisotropic heat conduction in a transformer magnetic core

1996

In this chapter we deal with a quasilinear elliptic problem whose classical formulation reads: Find \( u \in {C^1}\left( {\bar \Omega } \right) \) such that u|Ω ∈ C 2(Ω) and $$ - div\left( {A\left( { \cdot ,u} \right)grad\;u} \right) = f\quad in\;\Omega $$ (9.1) $$ u = \bar u\quad on\;{\Gamma _1} $$ (9.2) $$ \alpha u + {n^T}A\left( { \cdot ,u} \right)grad\;u = g\quad on\;{\Gamma _2} $$ (9.3) where Ω ∈ L, n = (n 1, ..., n d ) T is the outward unit normal to ∂Ω, d ∈ {1, 2, ...,}, Γ1 and Γ2 are relatively open sets in the boundary ∂Ω, \({\overline \Gamma _1} \cup {\overline \Gamma _2} = \partial \Omega ,\,{\Gamma _1} \cap {\Gamma _2} = \phi\), \( A = \left( {{a_{ij}}} \right)_{i,j = 1}^d \) is…

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…

Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory.

2014

This work deals with the perturbative treatment of spin-orbit-coupling (SOC) effects within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). We investigate two schemes for constructing the SFX2C-1e SOC matrix: the SFX2C-1e+SOC [der] scheme defines the SOC matrix elements based on SFX2C-1e analytic-derivative theory, hereby treating the SOC integrals as the perturbation; the SFX2C-1e+SOC [fd] scheme takes the difference between the X2C-1e and SFX2C-1e Hamiltonian matrices as the SOC perturbation. Furthermore, a mean-field approach in the SFX2C-1e framework is formulated and implemented to efficiently include two-electron SOC effects. Systematic approximations …

Long Lived Acoustic Vibrational Modes of an Embedded Nanoparticle

2004

Classical continuum elastic calculations show that the acoustic vibrational modes of an embedded nanoparticle can be lightly damped even when the longitudinal plane wave acoustic impedances $Z_o=\rho v_L$ of the nanoparticle and the matrix are the same. It is not necessary for the matrix to be less dense or softer than the nanoparticle in order to have long lived vibrational modes. Continuum boundary conditions do not always accurately reflect the microscropic nature of the interface between nanoparticle and matrix, and a multi-layer model of the interface reveals the possibility of additional reduction of mode damping.

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

2009

Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the exchange-correlation energy functional. Furthermore, the need for properly describing current-carrying states represents an additional challenge for the development of approximate functionals. In order to make progress along these directions, we show that simple and efficient expressions for the exchange energy can be obtained by considering the short-range behavior of the one-body spin-density matrix. Applications to several two-dimensional systems confirm…

Number-parity effect for confined fermions in one dimension

2015

For $N$ spin-polarized fermions with harmonic pair interactions in a $1$-dimensional trap an odd-even effect is found. The spectrum of the $1$-particle reduced density matrix of the system's ground state differs qualitatively for $N$ odd and $N$ even. This effect does only occur for strong attractive and repulsive interactions. Since it does not exists for bosons, it must originate from the repulsive nature implied by the fermionic exchange statistics. In contrast to the spectrum, the $1$-particle density and correlation function for strong attractive interactions do not show any sensitivity on the number parity. This also suggests that reduced-density-matrix-functional theory has a more su…

DMRG Investigation of Stripe Formation in Doped Hubbard Ladders

2005

Using a parallelized density matrix renormalization group (DMRG) code we demonstrate the potential of the DMRG method by calculating ground-state properties of two-dimensional Hubbard models. For 7 × 6, 11 × 6 and 14 × 6 Hubbard ladders with doped holes and cylindrical boundary conditions (BC), open in x-direction and periodic in the 6-leg y-direction, we comment on recent conjectures about the appearance of stripe-like features in the hole and spin densities. In addition we present results for the half-filled 4 ×4 system with periodic BC, advance to the 6 × 6 case and pinpoint the limits of the current approach.

One-Dimensional Magnetism: An Overview of the Models

2003