We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. 2021, 126, 136803] into any existing molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933428 | PMC |
| http://dx.doi.org/10.1021/acs.jctc.2c00959 | DOI Listing |
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