Editing Charge equilibration for molecular dynamics simulations
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:<math>\eta = \mathrm{IP - EA} \approx \frac{\partial^2 E}{\partial Q^2} </math> | :<math>\eta = \mathrm{IP - EA} \approx \frac{\partial^2 E}{\partial Q^2} </math> | ||
==Charge equilibration energy== | ==Charge equilibration energy== | ||
Using the above expressions one has the following | Using the above expressions one has the following expression for the total electrostatic energy (<ref name="GoddardIII"> </ref> Eq. 6) | ||
:<math>E = \sum_i \left( q_i\chi_i + \frac{q_i^2}{2} \eta_i \right) + \sum_{i \neq j} q_i q_j J_{ij}</math> | :<math>E = \sum_i \left( q_i\chi_i + \frac{q_i^2}{2} \eta_i \right) + \sum_{i \neq j} q_i q_j J_{ij}</math> | ||
The last term is a "shielded" [[Coulomb's law | Coulombic interaction]] | The last term is a "shielded" [[Coulomb's law | Coulombic interaction]]. | ||
==Split-charge formalism== | ==Split-charge formalism== | ||
<ref>[http://dx.doi.org/10.1063/1.2346671 Razvan A. Nistor, Jeliazko G. Polihronov, Martin H. Müser, and Nicholas J. Mosey "A generalization of the charge equilibration method for nonmetallic materials", Journal of Chemical Physics '''125''' 094108 (2006)]</ref> | <ref>[http://dx.doi.org/10.1063/1.2346671 Razvan A. Nistor, Jeliazko G. Polihronov, Martin H. Müser, and Nicholas J. Mosey "A generalization of the charge equilibration method for nonmetallic materials", Journal of Chemical Physics '''125''' 094108 (2006)]</ref> | ||
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==See also== | ==See also== | ||
*[[Drude oscillators]] | *[[Drude oscillators]] | ||
==References== | ==References== | ||
<references/> | <references/> |