implicit_solvation_model
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/*******************************************************************************/ / / These are the examples of ABACUS program. / /*******************************************************************************/ ABACUS supports implicit solvation model to address the solvation when simulating the liquid solution environment. The implicit solvation model implemented in ABACUS follows the [methodology](https://aip.scitation.org/doi/10.1063/1.4865107) developed by Mathew, Sundararaman, Letchworth-Weaver, Arias, and Hennig in 2014. The user can apply implicit solvation model in INPUT file with the following parameters, ``` INPUT_PARAMETERS imp_sol 1 eb_k 80 tau 0.000010798 sigma_k 0.6 nc_k 0.00037 ``` Detailed explaination of these keywords can be found [here](https://github.com/deepmodeling/abacus-develop/blob/develop/docs/input-main.md#implicit-solvation-model). The type of the solvent is controlled via `eb_k`, i.e., the relative permittivity of the desired solvent. The solvation energy is calculated by taking the difference between the total energy with the solvation model (`imp_sol == 1`) and that without the solvation model (`imp_sol == 0`). Note that both `pw` and `lcao` (specified via `basis type`) are supported for implicit solvation model calculation.