Search results for "Method"
showing 10 items of 13253 documents
Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O
1999
The recent implementation of analytic second derivatives for CCSD(T) (coupled cluster theory with single and double excitations augmented by a perturbational treatment of connected triple excitations) has been combined with a numerical finite difference procedure to calculate cubic and semidiagonal quartic force fields. Computational details of this approach are outlined. Applications are reported for HOF and F2O. The CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2 (Mo/ller–Plesset second-order perturbation theory).
Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH
2003
Abstract Full configuration-interaction calculations of the indirect spin–spin coupling constant of the BH molecule have been carried out in order to investigate the performance of various coupled-cluster (CC) methods in the treatment of electron-correlation effects, while the corresponding basis set convergence is analyzed in CC singles and doubles calculations. Assuming additivity of correlation and basis set effects, a theoretical estimate of 50.67 Hz is obtained for the 11 B 1 H spin–spin coupling constant.
Monte Carlo study of surface critical behavior in the XY model.
1989
We have used Monte Carlo simulations to study the behavior of $L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}D$ slabs containing classical spins which interact via nearest-neighbor $\mathrm{XY}$ coupling. The coupling constant ${J}_{S}$ for spins in the surface layer is fixed at $0.5J$. Finite-size scaling is used to analyze data for $D=59$ and to extract estimates for the surface critical exponents. We find that ${\ensuremath{\beta}}_{1}$ is in good agreement with theoretical predictions.
Relativistic density-dependent Hartree approach for finite nuclei.
1992
We develop a relativistic density-dependent Hartree approach for finite nuclei, where the coupling constants of the relativistic Hartree Lagrangian are made density dependent and are obtained from the relativistic Brueckner-Hartree-Fock results of nuclear matter. The calculated results on binding energies and root mean square radii of {sup 16}O and {sup 40}Ca agree very well with experiment. The charge densities from electron scattering are also calculated and their dependence on the nucleon-nucleon interaction is discussed in relation with nuclear matter properties.
Quantum and Classical Statistical Mechanics of the Non-Linear Schrödinger, Sinh-Gordon and Sine-Gordon Equations
1985
We are going to describe our work on the quantum and classical statistical mechanics of some exactly integrable non-linear one dimensional systems. The simplest is the non-linear Schrodinger equation (NLS) $$i{\psi _t} = - {\psi _{XX}} + 2c{\psi ^ + }\psi \psi $$ (1) where c, the coupling constant, is positive. The others are the sine- and sinh-Gordon equations (sG and shG) $${\phi _{xx}} - {\phi _{tt}} = {m^2}\sin \phi $$ (1.2) $${\phi _{xx}} - {\phi _{tt}} = {m^2}\sinh \phi $$ (1.3)
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.
2012
We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study--the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach--provide accurate tre…
Refined equivalent single layer formulations and finite elements for smart laminates free vibrations
2014
A family of 2D refined equivalent single layer models for multilayered and functionally graded smart magneto-electro-elastic plates is presented. They are based on variable kinematics and quasi-static behavior for the electromagnetic fields. First, the electromagnetic state of the plate is determined by solving the strong form of the electromagnetic governing equations coupled with the corresponding interface continuity conditions and external boundary conditions. The electromagnetic state is then condensed into the plate kinematics, whose governing equations can be written using the generalized principle of virtual displacements. The procedure identifies an effective elastic plate kinemati…
A fast BEM for the analysis of damaged structures with bonded piezoelectric sensors
2010
A fast boundary element method for the analysis of three-dimensional solids with cracks and adhesively bonded piezoelectric patches, used as strain sensors, is presented. The piezoelectric sensors, as well as the adhesive layer, are modeled using a 3D state-space finite element approach. The piezoelectric patch model is formulated taking into account the full electro-mechanical coupling and embodying the suitable boundary conditions and it is eventually expressed in terms of the interface variables, to allow a straightforward coupling with the underlying host structure, which is modeled through a 3D dual boundary element method, for accurate analysis of cracks. The technique is computationa…
HIGH-PRECISION MONTE CARLO DETERMINATION OF α/ν IN THE 3D CLASSICAL HEISENBERG MODEL
1994
To study the role of topological defects in the three-dimensional classical Heisenberg model we have simulated this model on simple cubic lattices of size up to 803, using the single-cluster Monte Carlo update. Analysing the specific-heat data of these simulations, we obtain a very accurate estimate for the ratio of the specific-heat exponent with the correlation-length exponent, α/ν, from a usual finite-size scaling analysis at the critical coupling Kc. Moreover, by fitting the energy at Kc, we reduce the error estimates by another factor of two, and get a value of α/ν, which is comparable in accuracy to best field theoretic estimates.
Coupling Systems for a New Type of Phase Synchronization
2016
Using the usual phase in plane, we propose a general method to design coupling between systems that will exhibit phase synchronization. Numerical results are shown for Lorenz systems. Phase synchronization and antiphase synchronization are equally probable depending on initial conditions. A new network with Lorenz phase synchronized system is obtained.