43 research outputs found
Correlation effects in ionic crystals: I. The cohesive energy of MgO
High-level quantum-chemical calculations, using the coupled-cluster approach
and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m
clusters embedded in a Madelung potential. The results of these calculations
are used for setting up an incremental expansion for the correlation energy of
bulk MgO. This way, 96% of the experimental cohesive energy of the MgO crystal
is recovered. It is shown that only 60% of the correlation contribution to the
cohesive energy is of intra-ionic origin, the remaining part being caused by
van der Waals-like inter-ionic excitations.Comment: LaTeX, 20 pages, no figure
Correlated sampling in quantum Monte Carlo: a route to forces
In order to find the equilibrium geometries of molecules and solids and to
perform ab initio molecular dynamics, it is necessary to calculate the forces
on the nuclei. We present a correlated sampling method to efficiently calculate
numerical forces and potential energy surfaces in diffusion Monte Carlo. It
employs a novel coordinate transformation, earlier used in variational Monte
Carlo, to greatly reduce the statistical error. Results are presented for
first-row diatomic molecules.Comment: 5 pages, 2 postscript figure
The Modeling of Anisotropic Fuselage Lining Material
In this paper a theoretical model that can account for the effect of lining anisotropy on sound transmission through fuselage structures is developed. The model allows for anisotropic flow resistivity, tortuosity and elastic moduli. Implicit to the theory is a characteristic dispersion relation of sixth order that yields the allowed wave numbers for wave propagation in anisotropic elastic porous media. In addition, explicit expressions for field variables such as displacements and stresses appropriate for anisotropic foams are derived. Predictions of random incidence sound transmission loss for double panels with anisotropic linings have been performed. To verify the prediction, the theoretical results have been compared with random incidence transmission loss measurements
Horror and the idea of everyday life : on skeptical threats in Psycho and The Birds
no abstrac
Modes of referral of overseas immigrant and native-born first admissions to psychiatric hospital
Modes of referral of overseas immigrant and native-born first admissions to psychiatric hospital
Report on the testing of large and small scale stiffened shells under axial compression
LD:6244.223(OT-R--8107). / BLDSC - British Library Document Supply CentreSIGLEGBUnited Kingdo