Abhishek Kumar Adak

Postdoctoral Research Fellow @Abdus Salam International Centre for Theoretical Physics (ICTP)

Trieste, IT

Group: Materials for Renewable Energy Applications (Prof. Ralph Gebauer and Prof. Nicola Seriani)Goal: To understand the atomistic and electronic structure of the electrochemical double layer at oxide-water interfaces. Ab initio studies have become essential for probing such interfacial phenomena. Density Functional Theory (DFT) is widely used to investigate the ground-state properties of materials with high accuracy, but it can be computationally demanding, especially for systems involving surfaces, grain boundaries, and nanoparticles, which require large-scale atomistic simulations. This motivates the development of accurate and flexible general-purpose interatomic potentials (IPs) for efficiently exploring the potential energy surface of complex interfaces.Methodology: We are developing machine-learned interatomic potentials (MLIPs) using a 4th generation feed-forward artificial neural network architecture that incorporates the charge equilibration technique (CENT). The Behler-Parrinello atom-centered symmetry functions are employed as structural descriptors, enabling a transferable, robust, and accurate description of the solid-liquid interface under varying boundary conditions.Responsibilities:>Training and validating MLIPs for water-oxide interfaces.>Simulating water and oxides at different temperatures, analyzing water structures and temperature-driven phase transitions in oxides using MLIPs, with comparison against DFT benchmarks.>Applying trained MLIPs to simulate electrochemical interfaces with enhanced computational efficiency and accuracy.>Investigating the effects of doping and nanostructuring on the electrostatic potential across electrochemical interfaces formed between transition metal oxides and water-electrolyte solutions.Employing a continuum model to analyze contributions from the space-charge layer, the Helmholtz layer, and the diffuse Gouy-Chapman layer.>Impact of defects and dopants on the electronic properties of photoelectrodes.