Fast Evaluation of Two-Center Integrals over Gaussian Charge Distributions and Gaussian Orbitals with General Interaction Kernels

2020 ◽  
Vol 16 (4) ◽  
pp. 2570-2583 ◽  
Author(s):  
Mieke Peels ◽  
Gerald Knizia
Keyword(s):  
Fast Evaluation ◽  
Charge Distributions ◽  
Gaussian Orbitals

201. Electrostatic Charge Distributions on Airborne Microorganisms

2000 ◽  
Author(s):  
G. Mainelis ◽  
K. Willeke ◽  
S. Grinshpun ◽  
T. Reponen ◽  
S. Trakumas ◽  
...  
Keyword(s):  
Electrostatic Charge ◽  
Airborne Microorganisms ◽  
Charge Distributions

Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  
Keyword(s):  
Transition States ◽  
Membered Ring ◽  
Pyrolysis Process ◽  
Alkyl Esters ◽  
Charge Distributions ◽  
Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines

1981 ◽  
Vol 46 (9) ◽  
pp. 2068-2075 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Mo Calculations ◽  
Charge Distributions ◽  
Characteristic Features

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.

Urban Railway Bridge Fast Evaluation Based on Cloud Computing

2011 ◽  
Vol 71-78 ◽  
pp. 4501-4505
Author(s):  
Ming Chen ◽  
Wan Zhou
Keyword(s):  
Neural Networks ◽  
Cloud Computing ◽  
Model Updating ◽  
Condition Assessment ◽  
Fe Model ◽  
Railway Bridge ◽  
Fast Evaluation ◽  
Railway Bridges ◽  
Computing Model ◽  
Bridge Condition Assessment

Although modern bridge are carefully designed and well constructed, damage may occur in them due to unexpected causes. Currently, many different techniques have been proposed and investigated in bridge condition assessment. However, evaluation efficiency of condition assessment has not been paid much attention by the researchers. A fast evaluation of the urban railway bridge condition based on the cloud computing is presented. In this paper dynamic FE model and Artificial neural networks technique is applied to model updating. The cloud computing model provides the basis for fast analyses. It was found that when applied to the actually railway bridges, the proposed method provided results similar to those obtained by experts, but can improve efficiency of bridge

scholarly journals Reduced basis approximations of the solutions to spectral fractional diffusion problems

2020 ◽  
Vol 28 (3) ◽  
pp. 147-160
Author(s):  
Andrea Bonito ◽  
Diane Guignard ◽  
Ashley R. Zhang
Keyword(s):  
Computational Cost ◽  
Fractional Power ◽  
Reaction Diffusion ◽  
Fractional Diffusion ◽  
Diffusion Problem ◽  
Quadrature Point ◽  
Reduced Basis ◽  
Fast Evaluation ◽  
Bottle Neck ◽  
Diffusion Problems

AbstractWe consider the numerical approximation of the spectral fractional diffusion problem based on the so called Balakrishnan representation. The latter consists of an improper integral approximated via quadratures. At each quadrature point, a reaction–diffusion problem must be approximated and is the method bottle neck. In this work, we propose to reduce the computational cost using a reduced basis strategy allowing for a fast evaluation of the reaction–diffusion problems. The reduced basis does not depend on the fractional power s for 0 < smin ⩽ s ⩽ smax < 1. It is built offline once for all and used online irrespectively of the fractional power. We analyze the reduced basis strategy and show its exponential convergence. The analytical results are illustrated with insightful numerical experiments.

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