Calculation of expectation values of molecular systems using diffusion Monte Carlo in conjunction with the finite field method

1994 ◽  
Vol 101 (7) ◽  
pp. 6353-6355 ◽  
Author(s):  
P. Sandler ◽  
V. Buch ◽  
D. C. Clary
Keyword(s):  
Monte Carlo ◽  
Finite Field ◽  
Field Method ◽  
Expectation Values ◽  
Diffusion Monte Carlo ◽  
Molecular Systems ◽  
Finite Field Method

scholarly journals On accurate high-order numerical derivatives computations for quantum chemistry purposes

2018 ◽  
Keyword(s):  
Quantum Chemistry ◽  
Finite Field ◽  
Numerical Differentiation ◽  
Field Method ◽  
High Order ◽  
Parameter Choice ◽  
Derivatives Of ◽  
Finite Field Method ◽  
Account Electron

Various molecular parameters in quantum chemistry could be computed as derivatives of energy over different arguments. Unfortunately, it is quite complicated to obtain analytical expression for characteristics that are of interest in the framework of methods that account electron correlation. Especially it relates to the coupled cluster (CC) theory. In such cases, numerical differentiation comes to rescue. This approach, like any other numerical method has empirical parameters and restrictions that require investigation. Current work is called to clarify the details of Finite-Field method usage for high-order derivatives calculation in CC approaches. General approach to the parameter choice and corresponding recommendations about numerical steadiness verification are proposed. As an example of Finite-Field approach implementation characterization of optical properties of fullerene passing process through the aperture of carbon nanotorus is given.

scholarly journals Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode

2019 ◽  
Vol 123 (19) ◽  
Author(s):  
Thomas Dufils ◽  
Guillaume Jeanmairet ◽  
Benjamin Rotenberg ◽  
Michiel Sprik ◽  
Mathieu Salanne
Keyword(s):  
Finite Field ◽  
Field Method ◽  
Electrochemical Systems ◽  
Potential Electrode ◽  
Constant Potential ◽  
Finite Field Method

scholarly journals Shi Threshold Arrangement

10.37236/2046 ◽  
2012 ◽  
Vol 19 (3) ◽  
Author(s):  
Seunghyun Seo
Keyword(s):  
Finite Field ◽  
Characteristic Polynomial ◽  
Hyperplane Arrangement ◽  
Field Method ◽  
Finite Field Method

Richard Stanley suggested the problem of finding the number of regions and the characteristic polynomial of a certain hyperplane arrangement defined by $x_i + x_j=0,1$, which is called the Shi threshold arrangement. We present the answer of the problem, using the finite field method.

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