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Documentation

These pages summarize the theory behind the simulation methods for electrochemical interfaces that we develop and use. The electrode is treated by first-principles (density functional theory) calculations and the electrolyte by liquid-state theory, so that calculations can be carried out under a controlled electrode potential.

  • ESM method: electrostatics for charged surfaces and interfaces in a plane-wave basis
  • Constant-μ method: simulations at a constant electrode potential (electron chemical potential)
  • 1D-RISM: liquid-state theory for the structure of a homogeneous solution
  • 3D-RISM: liquid-state theory for the solvent distribution around a solute
  • ESM-RISM method: the ESM method combined with RISM for electrode/electrolyte interfaces

The methods are implemented in Quantum ESPRESSO. See the ESM-RISM tutorial for how to use them.