期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 19, 期 3, 页码 1035-1043出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.2c00959
关键词
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We discuss the incorporation of our recently proposed thermopotentiostat technique into existing ab initio molecular dynamics (AIMD) packages. By using thermopotentiostat AIMD simulations in the canonical NVT phi ensemble at a constant electrode potential, we calculate the polarization bound charge and dielectric response of interfacial water from first principles.
We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVT phi 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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