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What is the computational scaling of DFT energy vs gradient vs Hessian?
I am trying to understand the computational expense of calculating only the energy, versus the gradient/Hessian of the DFT energy with respect to nuclear coordinates. How do these scale with the size ...
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9
votes
1
answer
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How does charge mixing work?
When doing DFT calculations on certain magnetic materials, convergence can be difficult. This problem can be solved by changing the mixing parameters (e.g. AMIN and BMIX in the INCAR file of VASP). My ...
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