Dedicated to Prof. Dr. R oland Köster on the occasion o f his 60th birthday Z. Naturforsch. 39b, 1053-1057 (1984); received March 20, 1984 Topological-effect-on-molecular-orbitals (TEMO) theorem, ab initio Calculations, Dibora-diazarines Minimal STO-NG (N = 3, 4 and 6 ) basis set non-empirical HF SCF MO calculations have been performed for topologically related l,4-dibora-2,3-diazarine (S) and ...

Background This study tests the It is commonly accepted that people with hypothesis that epilepsy increases the risk epilepsy have more psychiatric problems than normal individuals (Trimble, 1991). of developing xhizophrenia and other The vathogeneric hv~othesis of a relation. .. , . non-affective functional psychoses usinga ship between epilepsy and chronic kschizonationwide sample of people w...

† DoCoMo Communication Laboratories, USA Inc. ‡ Department of Information and Computer, Keio University Summary We are facing two major cause of performance degradation in TCP traffic over wireless network such as W-CDMA that utilizing link ARQ mechanisms; jitter and loss in streams of segments. For mitigating the degradations, we explored and achieved as follows; 1) Leveraging the link layer o...

No part of this work may be reproduced by print, photocopy or any other means without the permission in writing from the publisher. Cover page illustration: Front side; Three-dimensional AFM images of LSMO nanowires of different dimensions on STO substrates. Top one is having width 422nm, height 26nm and periodicity 600nm, left one is having width 292nm height 25nm and periodicity 600nm, and ri...

We present a new method for electronic structure calculations based on novel algorithms for nonlinear approximations. We maintain a functional form for the spatial orbitals as a linear combination of products of decaying exponentials and spherical harmonics centered at the nuclear cusps. Although such representations bare some resemblance to the classical Slater-type orbitals, the complex-value...

Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW) basis sets, and together with the projector augmented-wave (PAW) method, the latter have risen to one of the predominant standards in computational solid-state sciences. Despite their advantages, plane waves lack local information, which makes the interpretation of local densities-of-states (DO...

We pursue the development and application of the recently introduced linear optimization method for determining the optimal linear and nonlinear parameters of Jastrow-Slater wave functions in a variational Monte Carlo framework. In this approach, the optimal parameters are found iteratively by diagonalizing the Hamiltonian matrix in the space spanned by the wave function and its first-order der...

In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important aspects of a quantum many-body theory. We argue that the single-particle Green function provides a most general scheme for generating these single particle s...

All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave functions of four types: single-determinant Slater-Jastrow wave functions, multideterminant Slater-Jastrow wave functions, single-determinant Slater-Jastrow wave functions with backflow transformations, and multidete...