UsefulLinks
Chemistry
Specialized Chemistry
Computational Chemistry
1. Introduction to Computational Chemistry
2. Mathematical and Physical Foundations
3. Potential Energy Surfaces
4. Molecular Mechanics Methods
5. Quantum Mechanical Methods
6. Molecular Dynamics Simulations
7. Monte Carlo Methods
8. Energy Minimization and Optimization
9. Hybrid and Multiscale Methods
10. Property Calculations
11. Solvation and Environmental Effects
12. Free Energy Methods
13. Excited States and Photochemistry
14. Solid State and Materials
15. Computational Tools and Software
16. High-Performance Computing
17. Best Practices and Validation
16.
High-Performance Computing
16.1.
Hardware Considerations
16.1.1.
CPU Architectures
16.1.2.
GPU Computing
16.1.3.
Memory Hierarchies
16.1.4.
Storage Systems
16.2.
Parallel Computing
16.2.1.
Shared Memory Parallelism
16.2.2.
Distributed Memory Parallelism
16.2.3.
Hybrid Parallelization
16.2.4.
Load Balancing
16.3.
HPC Environments
16.3.1.
Cluster Computing
16.3.2.
Cloud Computing
16.3.3.
Job Scheduling Systems
16.3.4.
Resource Management
16.4.
Performance Optimization
16.4.1.
Code Profiling
16.4.2.
Bottleneck Identification
16.4.3.
Scaling Analysis
16.4.4.
Efficiency Metrics
Previous
15. Computational Tools and Software
Go to top
Next
17. Best Practices and Validation