Hybrid Density-Potential Functional Approach to Bridge Atomistic Scale and Continuum

Learn about a hybrid density-potential functional approach that addresses the challenge of bridging atomistic and continuum scales in electrochemical systems through this 46-minute conference presentation. Explore how traditional density functional approaches become inefficient beyond the atomistic scale due to the variable and vast number of electronic orbitals, and discover why treating potential on equal footing with density, rather than as a dependent variable, offers a viable solution for interfaces and interphases with open boundaries. Examine the theoretical framework that recognizes most electronic orbitals can be averaged out on the continuum scale while maintaining that certain orbitals remain vital, especially in electrocatalytic systems. Delve into benchmark results and early applications of this hybrid approach, including insights into structured solvent behavior at electrified metal-solution interfaces, surface charges and capacitances in electrocatalysis, and electro-ionic perturbations at supported electrocatalyst nanoparticles. Understand the disadvantages and future development directions of this methodology, supported by recent research on semiclassical theory of electrified interfaces, density-potential functional theory with implicit chemisorption models, and theoretical frameworks for electrocatalyst nanoparticles.