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Questions tagged [diffusion-monte-carlo]

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2 votes
1 answer
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What is the purpose of a kinetically resolved activation barrier in cluster-based kinetic Monte Carlo simulations?

I read several papers regarding the use of cluster-based kinetic Monte Carlo (kMC) simulations They mention the need to use a kinetically resolved activation barrier by averaging over the forward and ...
rmza7's user avatar
  • 329
14 votes
3 answers
583 views

What are the types of Quantum Monte Carlo?

Similar to: What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT? What are the ...
Nike Dattani - No Free Time's user avatar
15 votes
1 answer
400 views

Great computer graphics for matter modelling

I am trying to write some code to automatically generate a judicious set of graphics from DFT/fn-DMC calculations so that users can sanity check their results quickly. My literature review has found ...
user14717's user avatar
  • 359