Multi-GPU Accelerated Large Scale Electronic Structure Calculations
Multi-GPU Accelerated Large Scale Electronic Structure Calculations
Multi-GPU Accelerated Large Scale Electronic Structure Calculations
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Ground state solution in GPAW<br />
• An iterative procedure called Self-<br />
Consistent Field (SCF) calculation<br />
• Most computationally intensive<br />
parts: Construction of the<br />
Hamiltonian, subspace<br />
diagonalization, refining of of<br />
wavefunctions and<br />
ortrhonormalization.<br />
• Uniform real space grids<br />
• A coarse grid is used for the wave<br />
functions and a fine grid for<br />
potentials and densities<br />
Initial guess for<br />
ψ n , ρ<br />
Calculate<br />
Residuals and<br />
Update ψ n<br />
Update and Mix<br />
Densities ρ<br />
Construct the<br />
Hamiltonian H<br />
Orthonormalize<br />
ψ n<br />
Subspace<br />
Diagonalize ψ n<br />
Check<br />
Convergence
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