Strategic Objectives
• Bridge the gap between electronic structure and macroscopic properties.
• Master the art of parameterizing force fields for complex materials.
• Discover modern machine learning techniques for potential development.
• Develop rigorous validation protocols to ensure predictive reliability.
The Core Challenge
Quantum mechanics is too slow for large systems, but classical models often lack the necessary precision for breakthrough discoveries.
01
The Foundation of Atomic Interactions
02
From Schrodinger to Classical Functions
03
The Simplest Bonds
04
Handling Long-Range Forces
05
The Geometry of Covalent Bonds
06
Beyond Two Bodies
07
Metals and Coordination
08
The Complexity of Bond Orders
09
Parameterization Strategies
10
The Quantum Gold Standard
11
Polarizability and Induction
12
Machine Learning Potentials
13
Gaussian Approximation Potentials
14
Describing the Environment
15
Validation Protocols
16
The Potential Energy Surface
17
Transferability Challenges
18
Force Fields for Biological Systems
19
Water Models
20
Software Frameworks
21
The Future of Atomic Design
Explore Research Ecosystem
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