scholarly journals A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank

2011 ◽  
Vol 32 (15) ◽  
pp. 3283-3295 ◽  
Author(s):  
Dennis M. Elking ◽  
Lalith Perera ◽  
Robert Duke ◽  
Thomas Darden ◽  
Lee G. Pedersen
Keyword(s):  
Finite Field ◽  
Field Method ◽  
Molecular Polarizability ◽  
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
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