The African CMSET School provides an exceptional opportunity for researchers in computational materials science to advance their expertise in classical molecular dynamics (MD), density functional theory (DFT), ab initio molecular dynamics (AIMD), and High-Throughput Screening (HTS). By integrating fundamental concepts with hands-on training, the program emphasizes multiscale materials simulations—from the quantum level with DFT to the classical level with MD—and demonstrates how HTS can be leveraged alongside these methods to accelerate materials design. The school is intended for early-career researchers working in the fields of computational materials science and condensed matter physics, including predoctoral students, PhD candidates, postdoctoral fellows, and newly appointed researchers. Participants will benefit from both theoretical insights and practical skills through interactive lectures and training sessions.

School Topics Include (but are not limited to):

Understanding DFT: From Theory to Experimental Comparison

• What is Density Functional Theory?
• Why Do We Need Density Functional Theory?
• Tools for Applying Density Functional Theory
• Reliability and Use Cases of Density Functional Theory

Molecular Dynamics simulations applied to materials for energy

• Theoretical Foundations and Basic Concepts of Molecular Dynamics
• Interatomic Potentials and Force Fields
• Computing Observables in Molecular Dynamics
• Common Sources of Error and Best Practices

AIMD Simulations for Energy Systems

• Purpose of AIMD: Captures short-timescale atomic dynamics with temperature effects  
• Investigation of Diffusion: Enables observation of atomic diffusion and thermally activated events     
• Simulation Setup: Implemented in VASP using NVT or NVE ensembles     
• Thermal Control: Requires proper thermostat settings to regulate system temperature     

High-Throughput Computational Screening

• High-Throughput Screening in Materials Research and Design     
• Concept and Relevance of High-Throughput Screening       
• Methods for Implementing High-Throughput Screening      
• Limitations and Recent Use Cases