Monte Carlo Methods in Ab Initio Quantum Chemistry

10.1142/1170 ◽  
1994 ◽  
Author(s):  
B L Hammond ◽  
W A Lester ◽  
P J Reynolds
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Monte Carlo Methods

Numerical Algorithms for Application to Time-Dependent Problems in Quantum Chemistry

1997 ◽  
Vol 08 (02) ◽  
pp. 123-130
Author(s):  
A. M. Mazzone
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Monte Carlo Methods ◽  
Numerical Algorithms ◽  
Time Dependent ◽  
Quantum Mechanical ◽  
Direct Numerical Integration ◽  
Semi Empirical ◽  
Time Dependent Problems

This study illustrates the application of Monte Carlo methods of quantum mechanical type and of direct numerical integration to the solution of a multi-particle, time-dependent Schrödinger equation of the type used for the evaluation of molecular properties. In this study the algorithms are presented and a comparison is made with ab initio and semi-empirical calculations.

Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods

2011 ◽  
Vol 50 (4S) ◽  
pp. 04DK02
Author(s):  
Itaru Yamashita ◽  
Hiroaki Onuma ◽  
Ryo Nagumo ◽  
Ryuji Miura ◽  
Ai Suzuki ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Monte Carlo Methods ◽  
Computational Study ◽  
Carrier Injection

Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods

2011 ◽  
Vol 50 (4) ◽  
pp. 04DK02
Author(s):  
Itaru Yamashita ◽  
Hiroaki Onuma ◽  
Ryo Nagumo ◽  
Ryuji Miura ◽  
Ai Suzuki ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Monte Carlo Methods ◽  
Computational Study ◽  
Carrier Injection
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