Covers the nextnano software for quantum simulation of nanostructures, including input structure, material doping, and self-consistent solutions for Poisson, Drift-Diffusion, and Schrödinger Equations.
Explores quantum chemistry applications, emphasizing the role of electron density in predicting chemical properties and addressing challenges in catalyst design, solar energy conversion, and drug synthesis.
Delves into troubleshooting errors and pitfalls in electronic structure methods, emphasizing the importance of integration grids and functional choices.
Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
