Integral methods in the calculation of correlation factors for impurity diffusion

1983 ◽  
Vol 47 (6) ◽  
pp. 927-938 ◽  
Author(s):  
Masahiro Koiwa ◽  
Shunya Ishioka
Keyword(s):  
Impurity Diffusion ◽  
Integral Methods ◽  
Correlation Factors

Fourier Integral Methods of Pattern Analysis

1946 ◽  
Author(s):  
MASSACHUSETTS INST OF TECH CAMBRIDGE
Keyword(s):  
Pattern Analysis ◽  
Fourier Integral ◽  
Integral Methods

Quantum simulations

2017 ◽  
Author(s):  
Michael P. Allen ◽  
Dominic J. Tildesley
Keyword(s):  
Ab Initio ◽  
Quantum Monte Carlo ◽  
Degrees Of Freedom ◽  
Small Region ◽  
Time Correlation ◽  
Ab Initio Molecular Dynamics ◽  
Classical Dynamics ◽  
Integral Methods ◽  
Quantum Time ◽  
Low Mass

This chapter covers the introduction of quantum mechanics into computer simulation methods. The chapter begins by explaining how electronic degrees of freedom may be handled in an ab initio fashion and how the resulting forces are included in the classical dynamics of the nuclei. The technique for combining the ab initio molecular dynamics of a small region, with classical dynamics or molecular mechanics applied to the surrounding environment, is explained. There is a section on handling quantum degrees of freedom, such as low-mass nuclei, by discretized path integral methods, complete with practical code examples. The problem of calculating quantum time correlation functions is addressed. Ground-state quantum Monte Carlo methods are explained, and the chapter concludes with a forward look to the future development of such techniques particularly to systems that include excited electronic states.

Understanding Correlation: Factors That Affect the Size of r

2006 ◽  
Vol 74 (3) ◽  
pp. 249-266 ◽  
Author(s):  
Laura D. Goodwin ◽  
Nancy L. Leech
Keyword(s):  
Correlation Factors
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