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'Correlation Function' in keywords
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1999 (1)
1997 (1)
1Author    Roman GocRequires cookie*
 Title    Monte Carlo Calculation of the Correlation Functions for Molecular Rotation -Application to NMR  
 Abstract    The Monte Carlo method for calculating correlation functions for the rotational motion of atoms is presented. This method applies to crystalline solids and allows the determination of the correlation functions for any model of rotating atoms, molecules or ions constituting the material of interest, if only its crystal structure is known. The presented method permits the calculation of the correlation functions for a whole block of unit cells, not only for a single group of particles. The described method can be employed to calculate correlation functions used in the theoretical description of NMR, dielectric or neutron diffraction experiments. As an example the correlation functions and NMR relaxation time T\ of solid benzene are calculated by the Monte Carlo method for the. 
  Reference    Z. Naturforsch. 54a, 358—364 (1999); received March 9 1999 
  Published    1999 
  Keywords    Correlation Function, Monte Carlo, NMR, Relaxation 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0358.pdf 
 Identifier    ZNA-1999-54a-0358 
 Volume    54 
2Author    C. Mecke, F. F. SeeligRequires cookie*
 Abstract    Using an old formulation for correlation functions with correct cusp-behaviour, the Schrödinger equation transforms to a new differential equation which provides a very simple expression for the local electronic energy with limited range. This, together with the simplicity of the formulation promises a high performance in Green's function Monte Carlo (GFMC) simulations of small electronic systems. The behaviour of the local energy is studied on a few simple examples because the variance of this function determines the quality of the results in the GFMC methods. Calculations for one-and two-electron systems are presented and compared with results from well-known functions. The form of the function is then extended to systems with more than two electrons. Results for the Be atom are given and the extension to larger electronic systems is discussed. 
  Reference    Z. Naturforsch. 52a, 793—802 (1997); received October 11 1997 
  Published    1997 
  Keywords    Correlation Functions, Green's Function Monte Carlo, Local Energy, Wave Functions with Correct Cusp-behaviour, Jastrow Factors 
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 TEI-XML for    default:Reihe_A/52/ZNA-1997-52a-0793.pdf 
 Identifier    ZNA-1997-52a-0793 
 Volume    52